(3a,5b,7a)-3,7-dihydroxy-12-oxo-Cholan-24-oic acid
[CAS# 2458-08-4]

Identification

• Name: (3a,5b,7a)-3,7-dihydroxy-12-oxo-Cholan-24-oic acid
• Synonyms: (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-Dihydroxy-12-Keto-10,13-Dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-17-Yl]Valeric Acid; (3Alpha,5Beta,7Alpha)-3,7-Dihydroxy-12-Oxocholan-24-Oic Acid; 3,7-Dihydroxy-12-Oxocholanoic Acid
• Molecular Formula: C₂₄H₃₈O₅
• Molecular Weight: 406.56
• CAS Registry Number: 2458-08-4
• EINECS: 219-542-6
• SMILES: [C@H]23[C@H]1[C@@]([C@H](CC1)[C@@H](CCC(=O)O)C)(C(=O)C[C@@H]2[C@@]4([C@H](C[C@H]3O)C[C@H](O)CC4)C)C
• InChI: 1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1
• InChIKey: MIHNUBCEFJLAGN-DMMBONCOSA-N

Properties

• Density: 1.181g/cm³ (Cal.)
• Boiling point: 583.015°C at 760 mmHg (Cal.)
• Flash point: 320.436°C (Cal.)