12-Ketochenodeoxycholic acid

(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

CAS: 2458-08-4

Molecular Formula	`C24H38O5`
Molecular Weight	406.2719 g/mol
LogP	3.66
Topological Polar Surface Area	94.83 Å²
Hydrogen Bond Donors	3
Hydrogen Bond Acceptors	4
Rotatable Bonds	4
Exact Mass	406.2719
Heavy Atoms	29
Complexity	676.2

Chemical Identifiers

CAS Number	2458-08-4
SMILES	`C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C`

Product Overview

12-Ketochenodeoxycholic acid (CAS 2458-08-4), with molecular formula C24H38O5 and molecular weight 406.2719 g/mol. IUPAC: (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.

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Safety Data Sheet (MSDS / SDS) View the Laboratory Chemical Safety Summary (LCSS) on PubChem — includes GHS classifications, hazard statements, first aid measures, and handling precautions.

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