Methyl (3alpha,5beta,7alpha,12alpha)-3,7,12-Triacetoxycholan-24-Oate
[CAS# 6818-44-6]

Identification

• Name: Methyl (3alpha,5beta,7alpha,12alpha)-3,7,12-Triacetoxycholan-24-Oate
• Synonyms: (3α,5β,7α,12α)-3,7,12-Tris(acetyloxy)cholan-24-oic acid methyl ester; Methyl 3α,7α,12α-triacetoxy-5β-cholanate; Methyl cholate triacetate
• Molecular Formula: C₃₁H₄₈O₈
• Molecular Weight: 548.71
• CAS Registry Number: 6818-44-6
• SMILES: O=C(O[C@H]4C[C@@H]3[C@]([C@@H]2[C@H]([C@@H]1CC[C@H]([C@H](C)CCC(=O)OC)[C@@]1(C)[C@@H](OC(=O)C)C2)[C@H](OC(=O)C)C3)(C)CC4)C
• InChI: 1S/C31H48O8/c1-17(8-11-28(35)36-7)23-9-10-24-29-25(16-27(31(23,24)6)39-20(4)34)30(5)13-12-22(37-18(2)32)14-21(30)15-26(29)38-19(3)33/h17,21-27,29H,8-16H2,1-7H3/t17-,21+,22-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1
• InChIKey: VTBGQCBIQJMJJZ-UJDSTXMESA-N

Properties

• Density: 1.149g/cm³ (Cal.)
• Boiling point: 572.224°C at 760 mmHg (Cal.)
• Flash point: 236.307°C (Cal.)