Rosuvastatin calcium (CED0003058)

Record Information

Version

1.0

Creation Date

2016-05-22 05:25:05 UTC

Update Date

2026-04-05 15:18:00 UTC

SynCED ID

CED0003058

Secondary Accession Numbers

CHEM018646

Identification

Common Name

Rosuvastatin calcium

Class

Small Molecule

Description

Rosuvastatin calcium is an organic compound with the formula C44H54CaF2N6O12S2. Rosuvastatin calcium belongs to the pyrimidines and pyrimidine derivatives, a subclass of diazines within the organic compounds. With an average molecular weight of 1,001 g/mol, Rosuvastatin calcium is a heavy molecule. This organoheterocyclic compound has been found in or released from one recorded source: Building & Construction (Floors).

Contaminant Type

Human Neurotoxin

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Calcium, rosuvastatin	MeSH
Crestor	MeSH
Rosuvastatin	MeSH
Calcium bis(7-[4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid)	Generator
Calcium bis(7-[4-(4-fluorophenyl)-2-(N-methylmethanesulphonamido)-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate)	Generator
Calcium bis(7-[4-(4-fluorophenyl)-2-(N-methylmethanesulphonamido)-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid)	Generator

Chemical Formula

C₄₄H₅₄CaF₂N₆O₁₂S₂

Average Molecular Mass

1001.137 g/mol

Monoisotopic Mass

1000.284 g/mol

CAS Registry Number

147098-20-2

IUPAC Name

calcium bis((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate)

Traditional Name

calcium bis((3R,5S,6E)-7-[4-(4-fluorophenyl)-6-isopropyl-2-(N-methylmethanesulfonamido)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate)

SMILES

[Ca++].[H]\C(=C(\[H])[C@@]([H])(O)C[C@@]([H])(O)CC([O-])=O)C1=C(N=C(N=C1C1=CC=C(F)C=C1)N(C)S(C)(=O)=O)C(C)C.[H]\C(=C(\[H])[C@@]([H])(O)C[C@@]([H])(O)CC([O-])=O)C1=C(N=C(N=C1C1=CC=C(F)C=C1)N(C)S(C)(=O)=O)C(C)C

InChI Identifier

InChI=1S/2C22H28FN3O6S.Ca/c2*1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32;/h2*5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30);/q;;+2/p-2/b2*10-9+;

InChI Key

LALFOYNTGMUKGG-JGMJEEPBSA-L

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Phenylpyrimidines

Alternative Parents

Substituents

4-phenylpyrimidine
Medium-chain hydroxy acid
Medium-chain fatty acid
Beta-hydroxy acid
Fluorobenzene
Halobenzene
Halogenated fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Fatty acid
Hydroxy acid
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Aryl halide
Unsaturated fatty acid
Aryl fluoride
Organosulfonic acid amide
Organic sulfonic acid amide
Heteroaromatic compound
Aminosulfonyl compound
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Sulfonyl
Carboxylic acid salt
Secondary alcohol
Organic metal halide
Azacycle
Carboxylic acid derivative
Organic calcium salt
Carboxylic acid
Monocarboxylic acid or derivatives
Organooxygen compound
Organosulfur compound
Organic oxygen compound
Organic oxide
Organic salt
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Alcohol
Organic nitrogen compound
Organic zwitterion
Organohalogen compound
Organofluoride
Aromatic heteromonocyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0094 g/L	ALOGPS
logP	4.19	ALOGPS
logP	1.92	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	143.75 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	132.28 m³·mol⁻¹	ChemAxon
Polarizability	47.97 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Toxicity Profile

Toxicity Values

Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000497	Floors?Floors in built environments can be a significant source of synthetic chemical contamination due to the materials and finishes used in their construction.	Building & Construction	Not Available
CEDs000511	Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.	Electrical & Electronic Equipment	Not Available
CEDs000518	Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.	Electrical & Electronic Equipment	Not Available
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	Not Available
CEDs000530	Radio Transmission Systems?Radio transmission systems utilize a variety of synthetic chemicals in their manufacturing and maintenance processes.	Electrical & Electronic Equipment	Not Available
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	Not Available
CEDs000569	Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.	Household cleaning & consumer products	Not Available
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	Not Available
CEDs000615	Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.	Personal care & cosmetics	Not Available
CEDs000618	Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.	Personal care & cosmetics	Not Available
CEDs000671	Airplanes And Helicopters?Airplanes and helicopters are significant sources of synthetic chemical contamination primarily through the use of aviation fuels, lubricants, and de-icing agents.	Aviation & Aerospace	Not Available
CEDs000684	Cements?Cements are a composite material primarily used as a binding agent in construction applications, formed by the calcination of limestone and clay minerals at high temperatures.	Building & Construction	Not Available
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	Not Available
CEDs000693	Silica Glass?Silica glass, primarily composed of silicon dioxide (SiO2), is widely used in various applications, including windows, glass facades, and insulation materials.	Building & Construction	Not Available
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	Not Available
CEDs000699	Mining Or Quarrying?Mining and quarrying operations can lead to synthetic chemical contamination through the release of various pollutants associated with the extraction and processing of minerals.	Mining & metal processing	Not Available
CEDs000709	Carving Tools?Carving tools used in the processing of materials can become a source of synthetic chemical contamination through the residues and lubricants applied during manufacturing.	Paper, pulp & fiber products	Not Available
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	Not Available

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	3-hydroxy-3-methylglutaryl-coenzyme A reductase	P51639	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.521 Applicability Domain 0.841 Statistical Significance 2.00e-05 Supporting Reference Compounds 13 E-value 0.155698
Click to view 3D structure	3-hydroxy-3-methylglutaryl-coenzyme A reductase	P04035	Humans	Predicted (SEA)	Prediction Confidence Score 0.433 Applicability Domain 0.841 Statistical Significance 1.00e-04 Supporting Reference Compounds 18 E-value 0.778492
Click to view 3D structure	Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta	O43924	Humans	Predicted (SEA)	Prediction Confidence Score 0.287 Applicability Domain 0.841 Statistical Significance 3.00e-05 Supporting Reference Compounds 8 E-value 0.233548
Click to view 3D structure	Rho-related GTP-binding protein RhoC	P08134	Humans	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.247 Low confidence Statistical Significance 0.0021 Supporting Reference Compounds 1 E-value 16.0369
Click to view 3D structure	3-hydroxy-3-methylglutaryl-coenzyme A reductase	Q01237	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.383 Statistical Significance 2.10e-04 Supporting Reference Compounds 2 E-value 1.63483
Click to view 3D structure	Mitogen-activated protein kinase 14	Q16539	Humans	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.253 Low confidence Statistical Significance 0.4409 Supporting Reference Compounds 668 E-value 3432.68
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.358 Statistical Significance 0.6773 Supporting Reference Compounds 1245 E-value 5272.65
Click to view 3D structure	Nuclear receptor subfamily 4 group A member 2	P43354	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.373 Statistical Significance 0.0107 Supporting Reference Compounds 18 E-value 83.6879
Click to view 3D structure	Casein kinase I isoform delta	P48730	Humans	Predicted (SEA)	Prediction Confidence Score 0.221 Applicability Domain 0.253 Low confidence Statistical Significance 0.5621 Supporting Reference Compounds 637 E-value 4375.75
Click to view 3D structure	Mitogen-activated protein kinase 10	P53779	Humans	Predicted (SEA)	Prediction Confidence Score 0.216 Applicability Domain 0.224 Low confidence Statistical Significance 0.49 Supporting Reference Compounds 295 E-value 3815.0
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.215 Applicability Domain 0.247 Low confidence Statistical Significance 0.8825 Supporting Reference Compounds 1538 E-value 6869.96
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P09917	Humans	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.253 Low confidence Statistical Significance 0.2518 Supporting Reference Compounds 182 E-value 1959.93
Click to view 3D structure	Photoreceptor-specific nuclear receptor	Q9Y5X4	Humans	Predicted (SEA)	Prediction Confidence Score 0.212 Applicability Domain 0.43 Statistical Significance 0.1772 Supporting Reference Compounds 90 E-value 1379.49
Click to view 3D structure	Tyrosine-protein kinase JAK2	O60674	Humans	Predicted (SEA)	Prediction Confidence Score 0.211 Applicability Domain 0.25 Low confidence Statistical Significance 0.7744 Supporting Reference Compounds 1022 E-value 6028.72
Click to view 3D structure	Mitogen-activated protein kinase 9	P45984	Humans	Predicted (SEA)	Prediction Confidence Score 0.21 Applicability Domain 0.224 Low confidence Statistical Significance 0.744 Supporting Reference Compounds 758 E-value 5792.29
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.221 Low confidence Statistical Significance 0.3569 Supporting Reference Compounds 201 E-value 2778.36
Click to view 3D structure	Mitogen-activated protein kinase 11	Q15759	Humans	Predicted (SEA)	Prediction Confidence Score 0.208 Applicability Domain 0.253 Low confidence Statistical Significance 0.4534 Supporting Reference Compounds 173 E-value 3529.68
Click to view 3D structure	Casein kinase I isoform alpha	P48729	Humans	Predicted (SEA)	Prediction Confidence Score 0.208 Applicability Domain 0.253 Low confidence Statistical Significance 0.7283 Supporting Reference Compounds 674 E-value 5669.68
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	Prediction Confidence Score 0.206 Applicability Domain 0.221 Low confidence Statistical Significance 0.2898 Supporting Reference Compounds 136 E-value 2256.46
Click to view 3D structure	C-X-C chemokine receptor type 2	P35344	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.205 Applicability Domain 0.208 Low confidence Statistical Significance 0.0133 Supporting Reference Compounds 2 E-value 103.306
Click to view 3D structure	Tyrosine-protein kinase JAK3	P52333	Humans	Predicted (SEA)	Prediction Confidence Score 0.205 Applicability Domain 0.25 Low confidence Statistical Significance 0.8076 Supporting Reference Compounds 961 E-value 6286.79
Click to view 3D structure	Prostaglandin D2 receptor	Q13258	Humans	Predicted (SEA)	Prediction Confidence Score 0.204 Applicability Domain 0.208 Low confidence Statistical Significance 0.263 Supporting Reference Compounds 81 E-value 2047.12
Click to view 3D structure	Procathepsin L	P07711	Humans	Predicted (SEA)	Prediction Confidence Score 0.204 Applicability Domain 0.244 Low confidence Statistical Significance 0.337 Supporting Reference Compounds 167 E-value 2623.91
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	Prediction Confidence Score 0.204 Applicability Domain 0.216 Low confidence Statistical Significance 0.8578 Supporting Reference Compounds 1157 E-value 6677.59
Click to view 3D structure	Casein kinase I isoform epsilon	P49674	Humans	Predicted (SEA)	Prediction Confidence Score 0.203 Applicability Domain 0.253 Low confidence Statistical Significance 0.4564 Supporting Reference Compounds 185 E-value 3553.19