3-Hydroxycholest-5-en-7-one

HCID 287664
NotesReactions

Completing data — usually done within a minute

Substructure searchFind similar structures

Basic information

CAS
59042-88-5
Standard SMILES
CC(C)CCCC(C)C1CCC2C3C(=O)C=C4CC(O)CCC4(C)C3CCC12C
InChIKey
YIKKMWSQVKJCOP-UHFFFAOYSA-N
Molecular formula
C27H44O2
Average molar mass
400.6 g/mol

Overview

3-Hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one is a cholestanoid.

Names & identifiers

Preferred name
3-Hydroxycholest-5-en-7-one
IUPAC
3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one

Names & synonyms

3-Hydroxycholest-5-en-7-one5-Cholesten-3?-ol-7-one3beta-Hydroxy-5-cholesten-7-one3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one59042-88-5CHEMBL4762736SCHEMBL14629361CHEBI:181158NSC147726NSC-147726LS-15212PD046656
Show more names
DB-052948

Database identifiers

CAS
59042-88-5
PubChem CID
287664
ChEMBL
CHEMBL4762736
ChEBI
CHEBI:181158

Properties

Computed structural propertiesFilling in

XLogP
7.5
Topological polar surface area
37.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
2
Rotatable bonds
5
Heavy atoms
29

Related reactions

1 records
New reaction record

Compound notes

Loading…