Methyl (3alpha,8xi,9xi,10xi,12alpha,13xi,14xi,17xi)-3-acetoxy-12-hydroxycholan-24-oate
[CAS# 27240-83-1]

Identification

• Name: Methyl (3alpha,8xi,9xi,10xi,12alpha,13xi,14xi,17xi)-3-acetoxy-12-hydroxycholan-24-oate
• Synonyms: 3α,12α-Dihydroxy-5β-cholan-24-oic Acid Methyl ester; 5β-Cholanic acid-3α,12α-diol 3-acetate methyl ester
• Molecular Formula: C₂₇H₄₄O₅
• Molecular Weight: 448.64
• CAS Registry Number: 27240-83-1
• SMILES: O=C(OC)CC[C@@H](C)C4CCC3C2C(C1(C(C[C@H](OC(=O)C)CC1)CC2)C)C[C@H](O)C34C
• InChI: 1S/C27H44O5/c1-16(6-11-25(30)31-5)21-9-10-22-20-8-7-18-14-19(32-17(2)28)12-13-26(18,3)23(20)15-24(29)27(21,22)4/h16,18-24,29H,6-15H2,1-5H3/t16-,18?,19-,20?,21?,22?,23?,24+,26?,27?/m1/s1
• InChIKey: FVYCOKNQUSFTBH-HJPVDDEFSA-N

Properties

• Density: 1.1g/cm³ (Cal.)
• Boiling point: 518.9°C at 760 mmHg (Cal.)
• Flash point: 161°C (Cal.)
• Refractive index: 1.525 (Cal.)