ChemFOnt: Showing chemical card for 5-beta-Cholestan-3-one (CFc000040113)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:41:24 UTC

Chemfont ID

CFc000040113

Molecule Identification

Common Name

5-beta-Cholestan-3-one

Definition

5-beta-cholestan-3-one is part of the Primary bile acid biosynthesis, and Steroid hormone biosynthesis pathways. It is a substrate for: 3-oxo-5-beta-steroid 4-dehydrogenase.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-b-Cholestan-3-one	Generator
5-Β-cholestan-3-one	Generator

Chemical Formula

C₂₇H₄₆O

Average Molecular Weight

386.6535

Monoisotopic Molecular Weight

386.354866094

IUPAC Name

(1S,2S,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one

Traditional Name

cholestan-3-one

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2CC(=O)CC[C@]12C

InChI Identifier

InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20?,22+,23-,24+,25+,26+,27-/m1/s1

InChI Key

PESKGJQREUXSRR-ZTPZMMAUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholesterols and derivatives

Alternative Parents

Substituents

Cholesterol-skeleton
Oxosteroid
3-oxosteroid
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0059604)

Source

Exogenous

Exogenous (HMDB: HMDB0059604)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.4e-05 g/L	ALOGPS
logP	6.65	ALOGPS
logP	7.73	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	118.74 m³·mol⁻¹	ChemAxon
Polarizability	50.33 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0059604

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

10883573

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 5-beta-Cholestan-3-one (CFc000040113)

MOL for CFc000040113 (5-beta-Cholestan-3-one)

3D MOL for CFc000040113 (5-beta-Cholestan-3-one)

3D SDF for CFc000040113 (5-beta-Cholestan-3-one)

3D-SDF for CFc000040113 (5-beta-Cholestan-3-one)

PDB for CFc000040113 (5-beta-Cholestan-3-one)

3D PDB for CFc000040113 (5-beta-Cholestan-3-one)

SMILES for CFc000040113 (5-beta-Cholestan-3-one)

INCHI for CFc000040113 (5-beta-Cholestan-3-one)

Structure for CFc000040113 (5-beta-Cholestan-3-one)

3D Structure for CFc000040113 (5-beta-Cholestan-3-one)