1,3,12-Trihydroxycholanoic Acid
[CAS# 70050-65-6]

Identification

• Name: 1,3,12-Trihydroxycholanoic Acid
• 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]Valeric Acid; 1,3,12-Trihydroxycholanoic Acid; 1Beta,3Alpha,12Alpha-Trihydroxy-5Beta-Cholanoic Acid
• Molecular Formula: C₂₄H₄₀O₅
• Molecular Weight: 408.58
• CAS Registry Number: 70050-65-6
• SMILES: [C@H]1(CC([C@]3([C@@H](C1)CC[C@H]4[C@@H]2CCC([C@@H](CCC(=O)O)C)[C@@]2(C)[C@H](C[C@H]34)O)C)O)O
• InChI: 1S/C24H40O5/c1-13(4-9-22(28)29)17-7-8-18-16-6-5-14-10-15(25)11-20(26)23(14,2)19(16)12-21(27)24(17,18)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16+,17?,18+,19+,20?,21+,23+,24-/m1/s1
• InChIKey: DAKYVYUAVGJDRK-XBOLOKIXSA-N

Properties

• Density: 1.185g/cm³ (Cal.)
• Boiling point: 583.876°C at 760 mmHg (Cal.)
• Flash point: 320.956°C (Cal.)