3alpha,12beta-Dihydroxy-11-oxo-5beta-cholan-24-oic Acid
Basic information
- CAS
15173-30-5- Standard SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)[C@@H](O)[C@]12C- InChIKey
DBKCKIVBUXCUCX-BOUFHLEDSA-N- Molecular formula
- C24H38O5
- Average molar mass
- 406.6 g/mol
- Monoisotopic mass
- 406.27192431
Overview
3alpha,12beta-Dihydroxy-11-oxo-5beta-cholan-24-oic Acid is a cholanoid.
Names & identifiers
- Preferred name
- 3alpha,12beta-Dihydroxy-11-oxo-5beta-cholan-24-oic Acid
- IUPAC
- (4R)-4-[(3R,5R,8S,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Names & synonyms
3alpha,12beta-Dihydroxy-11-oxo-5beta-cholan-24-oic Acid15173-30-5NSC66587(4R)-4-[(3R,5R,8S,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acidCHEBI:186602LMST04010188NSC-66587
Database identifiers
- CAS
15173-30-5- PubChem CID
- 248928
- ChEBI
CHEBI:186602
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 94.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 676
Experimental & physicochemical properties
LipidsLipids -> Sterol Lipids [ST] -> Bile acids and derivatives [ST04] -> C24 bile acids, alcohols, and derivatives [ST0401]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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