(3alpha,5beta,12alpha)-3,12-Bis(sulfooxy)cholan-24-oic acid
[CAS# 67030-51-7]

Identification

• Name: (3alpha,5beta,12alpha)-3,12-Bis(sulfooxy)cholan-24-oic acid
• Synonyms: Cholan-24-oic acid, 3,12-bis(sulfooxy)-, (3-α, 5-β,12-α)-; Deoxycholic acid disulfate
• Molecular Formula: C₂₄H₄₀O₁₀S₂
• Molecular Weight: 552.70
• CAS Registry Number: 67030-51-7
• 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)OS(=O)(=O)O)C)OS(=O)(=O)O)C
• InChI: 1S/C24H40O10S2/c1-14(4-9-22(25)26)18-7-8-19-17-6-5-15-12-16(33-35(27,28)29)10-11-23(15,2)20(17)13-21(24(18,19)3)34-36(30,31)32/h14-21H,4-13H2,1-3H3,(H,25,26)(H,27,28,29)(H,30,31,32)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
• InChIKey: BYHNMIVTBIJJFZ-LLQZFEROSA-N

Properties

• Density: 1.4±0.1g/cm³ (Cal.)