(3alpha,4beta,5beta,12alpha)-3,4,12-Trihydroxycholan-24-Oic Acid
[CAS# 129012-50-6]

Identification

• Name: (3alpha,4beta,5beta,12alpha)-3,4,12-Trihydroxycholan-24-Oic Acid
• Synonyms: 3α,4β,12α-Trihydroxy-5β-cholan-24-oic Acid; LMST04010077
• Molecular Formula: C₂₄H₄₀O₅
• Molecular Weight: 408.57
• CAS Registry Number: 129012-50-6
• SMILES: O=C(O)CC[C@@H](C)[C@H]4CC[C@H]3[C@H]1[C@@H]([C@@]2([C@H](CC1)[C@@H](O)[C@H](O)CC2)C)C[C@H](O)[C@@]34C
• InChI: 1S/C24H40O5/c1-13(4-9-21(27)28)15-7-8-16-14-5-6-17-22(29)19(25)10-11-23(17,2)18(14)12-20(26)24(15,16)3/h13-20,22,25-26,29H,4-12H2,1-3H3,(H,27,28)/t13-,14+,15-,16+,17-,18+,19-,20+,22-,23+,24-/m1/s1
• InChIKey: FRYVQXCDSBCDAU-AKDOOQIZSA-N

Properties

• Density: 1.185g/cm³ (Cal.)
• Boiling point: 565.688°C at 760 mmHg (Cal.)
• Flash point: 309.968°C (Cal.)
• Refractive index: 1.558 (Cal.)