1-o-[(3s,8s,9s,10r,13r,14s,17r)-10,13-dimethyl-17-[(2r)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] 5-o-(2-octyldodecyl) (2s)-2-(dodecanoylamino)pentanedioate (CED0310345)

Record Information

Version

1.0

Creation Date

2026-09-01 08:32:05 UTC

Update Date

2026-09-01 08:32:05 UTC

SynCED ID

CED0310345

Secondary Accession Numbers

CHEM356062

Identification

Common Name

Class

Small Molecule

Description

1-o-[(3s,8s,9s,10r,13r,14s,17r)-10,13-dimethyl-17-[(2r)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] 5-o-(2-octyldodecyl) (2s)-2-(dodecanoylamino)pentanedioate is a chemical compound with the formula C64H115NO5. With an average molecular weight of 978.60 g/mol, 1-o-[(3s,8s,9s,10r,13r,14s,17r)-10,13-dimethyl-17-[(2r)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] 5-o-(2-octyldodecyl) (2s)-2-(dodecanoylamino)pentanedioate is a heavy molecule.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₆₄H₁₁₅NO₅

Average Molecular Mass

Not Available

Monoisotopic Mass

977.878 g/mol

CAS Registry Number

137728-23-5

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CCCCCCCCCCCC(=O)NC(CCC(=O)OCC(CCCCCCCC)CCCCCCCCCC)C(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

InChI Identifier

InChI=1S/C64H115NO5/c1-9-12-15-18-21-23-25-28-31-37-60(66)65-59(42-43-61(67)69-49-52(35-29-26-20-17-14-11-3)36-30-27-24-22-19-16-13-10-2)62(68)70-54-44-46-63(7)53(48-54)38-39-55-57-41-40-56(51(6)34-32-33-50(4)5)64(57,8)47-45-58(55)63/h38,50-52,54-59H,9-37,39-49H2,1-8H3,(H,65,66)/t51-,52?,54+,55+,56-,57+,58+,59+,63+,64-/m1/s1

InChI Key

NMMPOVJVXNXRRN-IRUJCTRMSA-N

Chemical Taxonomy

Classification

Not classified

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

Not Available

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	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
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	PubChem
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	PubChem
CEDs000617	Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.	Personal care & cosmetics	PubChem
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	PubChem

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	Oxysterols receptor LXR-alpha	Q13133	Humans	Predicted (SEA)	Prediction Confidence Score 0.427 Applicability Domain 0.451 Statistical Significance 0.0022 Supporting Reference Compounds 76 E-value 16.9711
Click to view 3D structure	Nuclear receptor ROR-gamma	P51449	Humans	Predicted (SEA)	Prediction Confidence Score 0.426 Applicability Domain 0.518 Statistical Significance 0.0028 Supporting Reference Compounds 102 E-value 21.7978
Click to view 3D structure	Ephrin type-A receptor 7	Q61772	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.423 Applicability Domain 0.423 Statistical Significance 9.00e-05 Supporting Reference Compounds 1 E-value 0.700643
Click to view 3D structure	Ephrin type-B receptor 3	P54754	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.423 Applicability Domain 0.423 Statistical Significance 9.00e-05 Supporting Reference Compounds 1 E-value 0.700643
Click to view 3D structure	Ephrin type-B receptor 1	P09759	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.423 Applicability Domain 0.423 Statistical Significance 9.00e-05 Supporting Reference Compounds 1 E-value 0.700643
Click to view 3D structure	NPC1-like intracellular cholesterol transporter 1	Q9UHC9	Humans	Predicted (SEA)	Prediction Confidence Score 0.422 Applicability Domain 0.452 Statistical Significance 2.60e-04 Supporting Reference Compounds 13 E-value 2.02408
Click to view 3D structure	Ephrin type-A receptor 6	Q62413	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.394 Applicability Domain 0.423 Statistical Significance 9.00e-05 Supporting Reference Compounds 2 E-value 0.700643
Click to view 3D structure	Ephrin type-A receptor 8	O09127	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.379 Applicability Domain 0.423 Statistical Significance 7.00e-05 Supporting Reference Compounds 3 E-value 0.544945
Click to view 3D structure	Ephrin type-A receptor 5	P54757	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.376 Applicability Domain 0.423 Statistical Significance 7.00e-05 Supporting Reference Compounds 4 E-value 0.544945
Click to view 3D structure	Ephrin type-A receptor 2	Q03145	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.371 Applicability Domain 0.423 Statistical Significance 2.00e-04 Supporting Reference Compounds 7 E-value 1.55698
Click to view 3D structure	Ephrin type-A receptor 2	P29317	Humans	Predicted (SEA)	Prediction Confidence Score 0.371 Applicability Domain 0.444 Statistical Significance 0.0202 Supporting Reference Compounds 611 E-value 157.255
Click to view 3D structure	3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase	P9WQP7	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.361 Applicability Domain 0.361 Statistical Significance 3.00e-04 Supporting Reference Compounds 1 E-value 2.33548
Click to view 3D structure	Oxysterols receptor LXR-beta	Q62755	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.347 Applicability Domain 0.452 Statistical Significance 1.90e-04 Supporting Reference Compounds 4 E-value 1.47914
Click to view 3D structure	3-hydroxy-3-methylglutaryl-coenzyme A reductase	P00347	Cricetulus griseus	Predicted (SEA)	Prediction Confidence Score 0.327 Applicability Domain 0.343 Statistical Significance 1.70e-04 Supporting Reference Compounds 2 E-value 1.32344
Click to view 3D structure	Ephrin type-A receptor 4	Q03137	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.323 Applicability Domain 0.423 Statistical Significance 1.50e-04 Supporting Reference Compounds 29 E-value 1.16774
Click to view 3D structure	G-protein coupled receptor 183	D4A7K7	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.309 Applicability Domain 0.32 Statistical Significance 8.80e-04 Supporting Reference Compounds 2 E-value 6.85073
Click to view 3D structure	Steroid 17-alpha-hydroxylase/17,20 lyase	P05093	Humans	Predicted (SEA)	Prediction Confidence Score 0.305 Applicability Domain 0.394 Statistical Significance 0.0024 Supporting Reference Compounds 69 E-value 18.4503
Click to view 3D structure	G-protein coupled receptor 183	P32249	Humans	Predicted (SEA)	Prediction Confidence Score 0.298 Applicability Domain 0.387 Statistical Significance 0.0027 Supporting Reference Compounds 63 E-value 20.9414
Click to view 3D structure	Nuclear receptor ROR-alpha	P35398	Humans	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.387 Statistical Significance 0.0036 Supporting Reference Compounds 41 E-value 28.3371
Click to view 3D structure	G-protein coupled bile acid receptor 1	Q8TDU6	Humans	Predicted (SEA)	Prediction Confidence Score 0.294 Applicability Domain 0.305 Statistical Significance 0.0059 Supporting Reference Compounds 54 E-value 46.0089
Click to view 3D structure	M-phase inducer phosphatase 1	P30304	Humans	Predicted (SEA)	Prediction Confidence Score 0.29 Applicability Domain 0.375 Statistical Significance 5.70e-04 Supporting Reference Compounds 25 E-value 4.43741
Click to view 3D structure	Bile acid receptor	Q96RI1	Humans	Predicted (SEA)	Prediction Confidence Score 0.289 Applicability Domain 0.295 Low confidence Statistical Significance 0.0105 Supporting Reference Compounds 94 E-value 82.1309
Click to view 3D structure	Steroid C26-monooxygenase	P9WPP1	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.285 Applicability Domain 0.446 Statistical Significance 2.50e-04 Supporting Reference Compounds 2 E-value 1.94623
Click to view 3D structure	Oxysterol-binding protein 1	P22059	Humans	Predicted (SEA)	Prediction Confidence Score 0.443 Applicability Domain 0.518 Statistical Significance 2.00e-04 Supporting Reference Compounds 9 E-value 1.55698
Click to view 3D structure	Oxysterol-binding protein 2	Q969R2	Humans	Predicted (SEA)	Prediction Confidence Score 0.439 Applicability Domain 0.518 Statistical Significance 2.00e-04 Supporting Reference Compounds 7 E-value 1.55698