(3a,5b,6b,7a)-3,6,7-Trihydroxy-Cholan-24-oic acid
[CAS# 2393-58-0]

Identification

• Name: (3a,5b,6b,7a)-3,6,7-Trihydroxy-Cholan-24-oic acid
• Synonyms: 4-[(3R,5R,6S,7S,10R,13R)-3,6,7-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; Cholan-24-Oic Acid, 3,6,7-Trihydroxy-, (3Alpha,5Beta,6Beta,7Alpha)-
• Molecular Formula: C₂₄H₄₀O₅
• Molecular Weight: 408.58
• CAS Registry Number: 2393-58-0
• SMILES: [C@@]14([C@H]([C@H](O)[C@@H](O)C2C1CC[C@]3(C2CCC3C(CCC(O)=O)C)C)C[C@H](O)CC4)C
• InChI: 1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13?,14-,15?,16?,17?,18+,20?,21+,22+,23-,24-/m1/s1
• InChIKey: DKPMWHFRUGMUKF-QFCFZQQBSA-N

Properties

• Density: 1.185g/cm³ (Cal.)
• Boiling point: 565.688°C at 760 mmHg (Cal.)
• Flash point: 309.968°C (Cal.)