Basic information
- Standard SMILES
CC(CCC(=O)O)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C- InChIKey
KIQFUORWRVZTHT-UHFFFAOYSA-N- Molecular formula
- C24H38O3
- Average molar mass
- 374.6 g/mol
- Monoisotopic mass
- 374.28209507
Names & identifiers
- Preferred name
- 3-Ketocholanic acid
- IUPAC
- 4-(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
Names & synonyms
3-Ketocholanic acid4-(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid3-Oxo-5b-cholanoic Acid5|A-Cholanic acid-3-oneSCHEMBL25515555CHEBI:176828
Database identifiers
- PubChem CID
- 543448
- ChEBI
CHEBI:176828
Properties
Computed structural properties
- XLogP
- 5.8
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 613
Related reactions
1 records
Compound notes
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