Methyl (3alpha,5beta,7alpha)-7-acetoxy-3-hydroxy-12-oxocholan-24-oate
[CAS# 71837-87-1]

Identification

• Name: Methyl (3alpha,5beta,7alpha)-7-acetoxy-3-hydroxy-12-oxocholan-24-oate
• Synonyms: methyl (3α,5β,7α)-7-acetoxy-3-hydroxy-12-oxocholan-24-oate
• Molecular Formula: C₂₇H₄₂O₆
• Molecular Weight: 462.62
• CAS Registry Number: 71837-87-1
• EINECS: 276-058-8
• SMILES: O=C(O[C@H]2[C@H]1[C@H]4[C@](C(=O)C[C@@H]1[C@@]3(C)CC[C@@H](O)C[C@H]3C2)([C@H](CC4)[C@H](C)CCC(=O)OC)C)C
• InChI: 1S/C27H42O6/c1-15(6-9-24(31)32-5)19-7-8-20-25-21(14-23(30)27(19,20)4)26(3)11-10-18(29)12-17(26)13-22(25)33-16(2)28/h15,17-22,25,29H,6-14H2,1-5H3/t15-,17+,18-,19-,20+,21+,22-,25+,26+,27-/m1/s1
• InChIKey: MWUBEKFSCVGPKW-OYYDADKJSA-N

Properties

• Density: 1.153g/cm³ (Cal.)
• Boiling point: 548.927°C at 760 mmHg (Cal.)
• Flash point: 173.009°C (Cal.)