Basic information
- CAS
21066-18-2- Standard SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C- InChIKey
GCAHOAMXTYBLNZ-XUPDPMAXSA-N- Molecular formula
- C24H40O5
- Average molar mass
- 408.6 g/mol
- Monoisotopic mass
- 408.28757437
Overview
bile acid; RN given refers to (3alpha,5beta,6alpha,12alpha)-isomer
Names & identifiers
- Preferred name
- (3alpha,5beta,6alpha,12alpha)-3,6,12-Trihydroxycholan-24-oic acid
- IUPAC
- (4R)-4-[(3R,5R,6S,8R,9S,10R,12S,13R,14S,17R)-3,6,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Names & synonyms
21066-18-23,6,12-Trihydroxycholanoic acid3,6,12-TCNACholan-24-oic acid, 3,6,12-trihydroxy-, (3alpha,5beta,6alpha,12alpha)-RefChem:9059473 alpha,6 alpha,12 alpha-trihydroxy-5 beta-cholanoic acid(3alpha,5beta,6alpha,12alpha)-3,6,12-Trihydroxycholan-24-oic acid3alpha,6alpha,12alpha-Trihydroxy-5beta-cholan-24-oic Acid3alpha,6alpha,12alpha-Trihydroxy-5beta-cholanoic acid3a,6a,12a-trihydroxy-5b-cholan-24-oic acidSCHEMBL10696837(3a,5b,6a,12a)-3,6,12-Trihydroxy-cholan-24-oic acid
Show more names
DTXSID90864976LMST040100803alpha,6alpha,12alpha-Trihydroxycholic acidNS00121547Q63393132
Database identifiers
- CAS
21066-18-2- PubChem CID
- 189059
- DTXSID
DTXSID90864976- Nikkaji
- J906.647K
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 98 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 637
Experimental & physicochemical properties
LipidsLipids -> Sterol Lipids [ST] -> Bile acids and derivatives [ST04] -> C24 bile acids, alcohols, and derivatives [ST0401]
LogP2.8
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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