(1beta,3alpha,5beta,12alpha)-1,3,12-Trihydroxycholan-24-oic acid
[CAS# 80434-32-8]

Identification

• Name: (1beta,3alpha,5beta,12alpha)-1,3,12-Trihydroxycholan-24-oic acid
• Synonyms: 1β,3α,12α-Trihydroxy-5β-cholan-24-oic Acid; LMST04010063
• Molecular Formula: C₂₄H₄₀O₅
• Molecular Weight: 408.57
• CAS Registry Number: 80434-32-8
• 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[C@H](O)C[C@H]2O)C)C[C@H](O)[C@@]34C
• 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-FPUZENINSA-N

Properties

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