ChemFOnt: Showing chemical card for 6-[(13-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-13-oxotridecanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000163645)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:54:40 UTC

Chemfont ID

CFc000163645

Molecule Identification

Common Name

6-[(13-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-13-oxotridecanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-[(13-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-13-oxotridecanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as cholesteryl esters. Cholesteryl esters are compounds containing an esterified cholestane moiety. Based on a literature review very few articles have been published on 6-[(13-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-13-oxotridecanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-[(13-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0,.0,]heptadec-7-en-5-yl]oxy}-13-oxotridecanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator
6-[(13-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-13-oxotridecanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₄₆H₇₆O₁₀

Average Molecular Weight

789.104

Monoisotopic Molecular Weight

788.543848647

IUPAC Name

6-[(13-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-13-oxotridecanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-[(13-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-13-oxotridecanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC(=O)CCCCCCCCCCCC(=O)OC1OC(C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C46H76O10/c1-29(2)16-15-17-30(3)34-22-23-35-33-21-20-31-28-32(24-26-45(31,4)36(33)25-27-46(34,35)5)54-37(47)18-13-11-9-7-6-8-10-12-14-19-38(48)55-44-41(51)39(49)40(50)42(56-44)43(52)53/h20,29-30,32-36,39-42,44,49-51H,6-19,21-28H2,1-5H3,(H,52,53)

InChI Key

XCTHPFJFPHXBLL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesteryl esters. Cholesteryl esters are compounds containing an esterified cholestane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Cholesteryl esters

Alternative Parents

Substituents

Cholesteryl ester
Steroid-glucuronide-skeleton
Cholesterol
Cholestane-skeleton
Delta-5-steroid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Tricarboxylic acid or derivatives
Beta-hydroxy acid
Pyran
Oxane
Monosaccharide
Hydroxy acid
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Polyol
Carboxylic acid derivative
Carboxylic acid
Acetal
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00045 g/L	ALOGPS
logP	7.76	ALOGPS
logP	9.43	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	3.33	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	159.82 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	214.37 m³·mol⁻¹	ChemAxon
Polarizability	94.96 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0183271

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-[(13-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-13-oxotridecanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000163645)

MOL for CFc000163645 (6-[(13-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-13-oxotridecanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000163645 (6-[(13-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-13-oxotridecanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000163645 (6-[(13-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-13-oxotridecanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000163645 (6-[(13-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-13-oxotridecanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000163645 (6-[(13-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-13-oxotridecanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000163645 (6-[(13-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-13-oxotridecanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000163645 (6-[(13-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-13-oxotridecanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000163645 (6-[(13-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-13-oxotridecanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000163645 (6-[(13-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-13-oxotridecanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000163645 (6-[(13-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-13-oxotridecanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)