3alpha,4beta,12alpha-Trihydroxy-5beta-cholan-24-oic Acid
Basic information
- CAS
129012-50-6- Standard SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4[C@@H](O)[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C- InChIKey
FRYVQXCDSBCDAU-AKDOOQIZSA-N- Molecular formula
- C24H40O5
- Average molar mass
- 408.6 g/mol
- Monoisotopic mass
- 408.28757437
Names & identifiers
- Preferred name
- 3alpha,4beta,12alpha-Trihydroxy-5beta-cholan-24-oic Acid
- IUPAC
- (4R)-4-[(3R,4R,5S,8R,9S,10R,12S,13R,14S,17R)-3,4,12-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
129012-50-63alpha,4beta,12alpha-Trihydroxy-5beta-cholan-24-oic AcidLMST04010077(4R)-4-[(3R,4R,5S,8R,9S,10R,12S,13R,14S,17R)-3,4,12-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 acidSCHEMBL31673000DTXSID509262813,4,12-Trihydroxycholan-24-oic acid(4R)-4-[(3R,4R,5S,8R,9S,10R,12S,13R,14S,17R)-3,4,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,3a,4b,12a-Trihydroxy-5b-cholan-24-oic acidQ63392889
Database identifiers
- CAS
129012-50-6- PubChem CID
- 5283863
- DTXSID
DTXSID50926281- Nikkaji
- J258.759I
Properties
Computed structural properties
- XLogP
- 3.8
- 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]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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