5,14,23,32-tetraethyl-2,11,20,29-tetramethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone (CED0115869)

Record Information

Version

1.0

Creation Date

2026-08-22 14:45:51 UTC

Update Date

2026-08-22 14:45:51 UTC

SynCED ID

CED0115869

Secondary Accession Numbers

CHEM216659

Identification

Common Name

5,14,23,32-tetraethyl-2,11,20,29-tetramethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone

Class

Small Molecule

Description

5,14,23,32-tetraethyl-2,11,20,29-tetramethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone belongs to the macrolides and analogues, a class of phenylpropanoids and polyketides within the organic compounds. It has the chemical formula C44H72O12. With an average molecular weight of 793.00 g/mol, 5,14,23,32-tetraethyl-2,11,20,29-tetramethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone is a heavy molecule.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄₄H₇₂O₁₂

Average Molecular Mass

793.000 g/mol

Monoisotopic Mass

792.502 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C44H72O12/c1-9-29-21-33-13-17-38(49-33)26(6)42(46)54-31(11-3)23-35-15-19-40(51-35)28(8)44(48)56-32(12-4)24-36-16-20-39(52-36)27(7)43(47)55-30(10-2)22-34-14-18-37(50-34)25(5)41(45)53-29/h25-40H,9-24H2,1-8H3

InChI Key

NKNPHSJWQZXWIX-UHFFFAOYSA-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

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2543.0 Log mg/kg [1400:4500]	Rat	LD50	oral	predicted	Not Available	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
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	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
CEDs000596	Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.	Agriculture & land management	Not Available
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	Agriculture & land management	Not Available
CEDs000602	Molluscicides?Molluscicides are synthetic chemicals specifically designed to control and eliminate mollusks, such as snails and slugs, which can be detrimental to crops and agricultural productivity.	Agriculture & land management	Not Available
CEDs000603	Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.	Agriculture & land management	Not Available
CEDs000606	Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.	Agriculture & land management	Not Available
CEDs000678	Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.	Agriculture & land management	Not Available
CEDs000679	Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.	Agriculture & land management	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

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	NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 11	Q8HXG6	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.242 Low confidence Statistical Significance 4.70e-04 Supporting Reference Compounds 1 E-value 3.65891
Click to view 3D structure	Serine-threonine protein phosphatase 2A regulatory subunit	Q8AWE3	Gallus gallus	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.289 Low confidence Statistical Significance 2.40e-04 Supporting Reference Compounds 12 E-value 1.86838
Click to view 3D structure	Serine/threonine-protein phosphatase 2A 65 kDa regulatory subunit A alpha isoform	Q76MZ3	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.209 Low confidence Statistical Significance 8.00e-05 Supporting Reference Compounds 1 E-value 0.622794
Click to view 3D structure	Protein phosphatase 1B	O75688	Humans	Predicted (SEA)	Prediction Confidence Score 0.201 Applicability Domain 0.289 Low confidence Statistical Significance 4.00e-05 Supporting Reference Compounds 7 E-value 0.311397
Click to view 3D structure	Potassium channel subfamily K member 2	Q920B6	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.2 Applicability Domain 0.2 Low confidence Statistical Significance 0.0073 Supporting Reference Compounds 1 E-value 56.6742
Click to view 3D structure	Thymidine kinase, cytosolic	P04183	Humans	Predicted (SEA)	Prediction Confidence Score 0.198 Applicability Domain 0.228 Low confidence Statistical Significance 0.0027 Supporting Reference Compounds 11 E-value 21.175
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	Prediction Confidence Score 0.197 Applicability Domain 0.218 Low confidence Statistical Significance 0.7036 Supporting Reference Compounds 373 E-value 5477.7
Click to view 3D structure	Thymidine kinase 2	D3ZGQ2	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.194 Applicability Domain 0.194 Low confidence Statistical Significance 0.0216 Supporting Reference Compounds 1 E-value 168.544
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.193 Applicability Domain 0.232 Low confidence Statistical Significance 0.9658 Supporting Reference Compounds 1538 E-value 7518.83
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.193 Applicability Domain 0.196 Low confidence Statistical Significance 0.7004 Supporting Reference Compounds 425 E-value 5452.4
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	Prediction Confidence Score 0.192 Applicability Domain 0.218 Low confidence Statistical Significance 0.7742 Supporting Reference Compounds 385 E-value 6027.16
Click to view 3D structure	Serine/threonine-protein phosphatase 5	P53041	Humans	Predicted (SEA)	Prediction Confidence Score 0.192 Applicability Domain 0.289 Low confidence Statistical Significance 4.20e-04 Supporting Reference Compounds 12 E-value 3.26967
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P08482	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.191 Applicability Domain 0.218 Low confidence Statistical Significance 0.3942 Supporting Reference Compounds 109 E-value 3069.13
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.191 Applicability Domain 0.218 Low confidence Statistical Significance 0.2787 Supporting Reference Compounds 98 E-value 2169.89
Click to view 3D structure	Thymidine kinase, cytosolic	P27158	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.191 Applicability Domain 0.224 Low confidence Statistical Significance 0.0035 Supporting Reference Compounds 2 E-value 27.6365
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.218 Low confidence Statistical Significance 0.7085 Supporting Reference Compounds 297 E-value 5516.01
Click to view 3D structure	Transcriptional activator protein LasR	P25084	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)	Predicted (SEA)	Prediction Confidence Score 0.188 Applicability Domain 0.204 Low confidence Statistical Significance 0.0164 Supporting Reference Compounds 12 E-value 127.828
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.188 Applicability Domain 0.215 Low confidence Statistical Significance 0.9692 Supporting Reference Compounds 1498 E-value 7545.3
Click to view 3D structure	Carbonic anhydrase 13	Q9D6N1	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.188 Applicability Domain 0.259 Low confidence Statistical Significance 0.2022 Supporting Reference Compounds 70 E-value 1574.34
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P32211	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.188 Applicability Domain 0.188 Low confidence Statistical Significance 4.10e-04 Supporting Reference Compounds 1 E-value 3.19182
Click to view 3D structure	Reverse transcriptase/RNaseH	Q72547	Human immunodeficiency virus 1	Predicted (SEA)	Prediction Confidence Score 0.185 Applicability Domain 0.203 Low confidence Statistical Significance 0.3055 Supporting Reference Compounds 79 E-value 2378.22
Click to view 3D structure	Serine/threonine-protein phosphatase PP1-gamma catalytic subunit	P36873	Humans	Predicted (SEA)	Prediction Confidence Score 0.185 Applicability Domain 0.289 Low confidence Statistical Significance 4.00e-05 Supporting Reference Compounds 10 E-value 0.311397
Click to view 3D structure	Thymidylate kinase	P9WKE1	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)	Predicted (SEA)	Prediction Confidence Score 0.183 Applicability Domain 0.206 Low confidence Statistical Significance 0.0039 Supporting Reference Compounds 6 E-value 30.2833
Click to view 3D structure	Thymidine kinase	P06479	Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)	Predicted (SEA)	Prediction Confidence Score 0.182 Applicability Domain 0.228 Low confidence Statistical Significance 0.0092 Supporting Reference Compounds 10 E-value 71.3877
Click to view 3D structure	Thymidylate synthase	P00469	Lactobacillus casei	Predicted (SEA)	Prediction Confidence Score 0.182 Applicability Domain 0.206 Low confidence Statistical Significance 0.0886 Supporting Reference Compounds 33 E-value 689.433