Methyl (3alpha,5beta,7alpha)-3,7-Diacetoxycholan-24-Oate
[CAS# 2616-71-9]

Identification

• Name: Methyl (3alpha,5beta,7alpha)-3,7-Diacetoxycholan-24-Oate
• Synonyms: 3α,7α-Diacetoxy-5β-cholan-24-oic acid methyl ester; 3α,7α-DIACETOXY-5β-CHOLAN-24-OICACIDMETHYLESTER; Chenodeoxycholic acid diacetate methyl ester
• Molecular Formula: C₂₉H₄₆O₆
• Molecular Weight: 490.67
• CAS Registry Number: 2616-71-9
• SMILES: O=C(O[C@H]4C[C@H]3C[C@@H](OC(=O)C)[C@H]2[C@@H]1CC[C@@H]([C@@]1(C)CC[C@@H]2[C@@]3(C)CC4)[C@H](C)CCC(=O)OC)C
• InChI: 1S/C29H46O6/c1-17(7-10-26(32)33-6)22-8-9-23-27-24(12-14-29(22,23)5)28(4)13-11-21(34-18(2)30)15-20(28)16-25(27)35-19(3)31/h17,20-25,27H,7-16H2,1-6H3/t17-,20+,21-,22-,23+,24+,25-,27+,28+,29-/m1/s1
• InChIKey: ZKHVKSAMEUAGEN-JSWGAMEVSA-N

Properties

• Density: 1.11g/cm³ (Cal.)
• Boiling point: 531.021°C at 760 mmHg (Cal.)
• Flash point: 221.157°C (Cal.)
• Refractive index: 1.516 (Cal.)