(4R)-4-[(3S,5R,8S,9S,10S,12S,13R,14S)-1,3,12-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

HCID 129683

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Basic information

CAS: 70050-65-6
Standard SMILES: C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC(O)[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: DAKYVYUAVGJDRK-XBOLOKIXSA-N
Molecular formula: C24H40O5
Average molar mass: 408.6 g/mol
Monoisotopic mass: 408.28757437

Names & identifiers

Preferred name: (4R)-4-[(3S,5R,8S,9S,10S,12S,13R,14S)-1,3,12-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
IUPAC: (4R)-4-[(3S,5R,8S,9S,10S,12S,13R,14S)-1,3,12-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

(4R)-4-[(3S,5R,8S,9S,10S,12S,13R,14S)-1,3,12-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 acidAKOS0302542441,3alpha,12alpha-Trihydroxy-5beta,17xi-cholan-24-oic acid

Database identifiers

CAS: 70050-65-6
PubChem CID: 129683
DTXSID: DTXSID60990291

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 98 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 29
Formal charge: 0
Complexity: 637

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