(3alpha,5beta,12alpha)-12,24-Dihydroxy-24-oxocholan-3-yl beta-D-glucopyranosiduronic acid
[CAS# 72504-58-6]

Identification

• Name: (3alpha,5beta,12alpha)-12,24-Dihydroxy-24-oxocholan-3-yl beta-D-glucopyranosiduronic acid
• Molecular Formula: C₃₀H₄₈O₁₀
• Molecular Weight: 568.70
• CAS Registry Number: 72504-58-6
• SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)C
• InChI: 1S/C30H48O10/c1-14(4-9-22(32)33)18-7-8-19-17-6-5-15-12-16(10-11-29(15,2)20(17)13-21(31)30(18,19)3)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-21,23-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1
• InChIKey: NNEIBJNHWVDJBA-GYSLYLNXSA-N

Properties

• Density: 1.344g/cm³ (Cal.)
• Boiling point: 760.291°C at 760 mmHg (Cal.)
• Flash point: 242.897°C (Cal.)