(3alpha,5beta,7alpha,8xi,12alpha)-7,12,24-Trihydroxy-24-oxocholan-3-yl beta-D-glucopyranosiduronic acid
[CAS# 76060-22-5]

Identification

• Name: (3alpha,5beta,7alpha,8xi,12alpha)-7,12,24-Trihydroxy-24-oxocholan-3-yl beta-D-glucopyranosiduronic acid
• Molecular Formula: C₃₀H₄₈O₁₁
• Molecular Weight: 584.70
• CAS Registry Number: 76060-22-5
• SMILES: OC(=O)CC[C@@H](C)[C@H]5CC[C@@H]4[C@]5(C)[C@@H](O)C[C@H]2[C@H]4[C@H](O)C[C@@H]3C[C@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)CC[C@]23C
• InChI: 1S/C30H48O11/c1-13(4-7-21(33)34)16-5-6-17-22-18(12-20(32)30(16,17)3)29(2)9-8-15(10-14(29)11-19(22)31)40-28-25(37)23(35)24(36)26(41-28)27(38)39/h13-20,22-26,28,31-32,35-37H,4-12H2,1-3H3,(H,33,34)(H,38,39)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1
• InChIKey: RBLDVEUUCHVWMW-SXYQVCRBSA-N

Properties

• Density: 1.389g/cm³ (Cal.)
• Boiling point: 794.49°C at 760 mmHg (Cal.)
• Flash point: 254.119°C (Cal.)