12-Oxo-Ursodeoxycholic Acid
[CAS# 81873-91-8]

Identification

• Name: 12-Oxo-Ursodeoxycholic Acid
• Synonyms: (4R)-4-[(3R,5S,7S,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,7Beta-Dihydroxy-12-Oxo-5Beta-Cholan-24-Oic Acid; Lmst04010177
• Molecular Formula: C₂₄H₃₈O₅
• Molecular Weight: 406.56
• CAS Registry Number: 81873-91-8
• SMILES: [C@H]1(CC[C@]3([C@@H](C1)C[C@@H]([C@H]4[C@@H]2CC[C@H]([C@@H](CCC(=O)O)C)[C@@]2(C)C(C[C@H]34)=O)O)C)O
• 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-RAEYQWLJSA-N

Properties

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