ChemFOnt: Showing chemical card for cholest-5-en-3beta-yl octadecanoate (CFc000042873)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:37 UTC

Chemfont ID

CFc000042873

Molecule Identification

Common Name

cholest-5-en-3beta-yl octadecanoate

Definition

cholest-5-en-3beta-yl octadecanoate, also known as Cholest-5-en-3-b-yl stearic acid or 3beta-Octadecanoyloxycholest-5-ene, is classified as a member of the Cholesteryl esters. Cholesteryl esters are compounds containing an esterified cholestane moiety. cholest-5-en-3beta-yl octadecanoate is considered to be practically insoluble (in water) and basic. cholest-5-en-3beta-yl octadecanoate is a sterol lipid molecule

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
18:0 Cholesteryl ester	ChEBI
3beta-Octadecanoyloxycholest-5-ene	ChEBI
CE(18:0)	ChEBI
Cholest-5-en-3-beta-yl octadecanoate	ChEBI
Cholest-5-en-3-beta-yl stearate	ChEBI
Cholest-5-en-3beta-yl octadecanoate	ChEBI
Cholest-5-en-3beta-yl stearate	ChEBI
Cholesterol stearate	ChEBI
Cholesteryl octadecanoate	ChEBI
Cholestryl stearate	ChEBI
3b-Octadecanoyloxycholest-5-ene	Generator
3Β-octadecanoyloxycholest-5-ene	Generator
Cholest-5-en-3-b-yl octadecanoate	Generator
Cholest-5-en-3-b-yl octadecanoic acid	Generator
Cholest-5-en-3-beta-yl octadecanoic acid	Generator
Cholest-5-en-3-β-yl octadecanoate	Generator
Cholest-5-en-3-β-yl octadecanoic acid	Generator
Cholest-5-en-3-b-yl stearate	Generator
Cholest-5-en-3-b-yl stearic acid	Generator
Cholest-5-en-3-beta-yl stearic acid	Generator
Cholest-5-en-3-β-yl stearate	Generator
Cholest-5-en-3-β-yl stearic acid	Generator
Cholest-5-en-3b-yl octadecanoate	Generator
Cholest-5-en-3b-yl octadecanoic acid	Generator
Cholest-5-en-3beta-yl octadecanoic acid	Generator
Cholest-5-en-3β-yl octadecanoate	Generator
Cholest-5-en-3β-yl octadecanoic acid	Generator
Cholest-5-en-3b-yl stearate	Generator
Cholest-5-en-3b-yl stearic acid	Generator
Cholest-5-en-3beta-yl stearic acid	Generator
Cholest-5-en-3β-yl stearate	Generator
Cholest-5-en-3β-yl stearic acid	Generator
Cholesterol stearic acid	Generator
Cholesteryl octadecanoic acid	Generator
Cholestryl stearic acid	Generator
Cholesteryl stearic acid	Generator

Chemical Formula

C₄₅H₈₀O₂

Average Molecular Weight

653.133

Monoisotopic Molecular Weight

652.615831816

IUPAC Name

(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl octadecanoate

Traditional Name

(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl octadecanoate

CAS Registry Number

35602-69-8

SMILES

[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C45H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h26,35-36,38-42H,7-25,27-34H2,1-6H3/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1

InChI Key

XHRPOTDGOASDJS-XNTGVSEISA-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
Cholesterol
Cholestane-skeleton
Delta-5-steroid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

cholesterol ester (CHEBI:82750 )
Steryl esters (LMST01020007 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062461)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	7.1e-06 g/L	ALOGPS
logP	10.79	ALOGPS
logP	14.92	ChemAxon
logS	-8	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	203.41 m³·mol⁻¹	ChemAxon
Polarizability	88.53 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

External Links

HMDB ID

HMDB0062461

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

118246

PDB ID

Not Available

ChEBI ID

82750

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for cholest-5-en-3beta-yl octadecanoate (CFc000042873)

MOL for CFc000042873 (cholest-5-en-3beta-yl octadecanoate)

3D MOL for CFc000042873 (cholest-5-en-3beta-yl octadecanoate)

3D SDF for CFc000042873 (cholest-5-en-3beta-yl octadecanoate)

3D-SDF for CFc000042873 (cholest-5-en-3beta-yl octadecanoate)

PDB for CFc000042873 (cholest-5-en-3beta-yl octadecanoate)

3D PDB for CFc000042873 (cholest-5-en-3beta-yl octadecanoate)

SMILES for CFc000042873 (cholest-5-en-3beta-yl octadecanoate)

INCHI for CFc000042873 (cholest-5-en-3beta-yl octadecanoate)

Structure for CFc000042873 (cholest-5-en-3beta-yl octadecanoate)

3D Structure for CFc000042873 (cholest-5-en-3beta-yl octadecanoate)