Trisodium (3alpha,5beta,7beta,8xi,9xi,14xi)-3,7-bis(sulfonatooxy)cholan-24-oate
[CAS# 89232-83-7]

Identification

• Name: Trisodium (3alpha,5beta,7beta,8xi,9xi,14xi)-3,7-bis(sulfonatooxy)cholan-24-oate
• Synonyms: Acido ursulcolico; Cholan-24-oic acid, 3,7-bis(sulfooxy)-, trisodium salt, (3-α,5-β,7-β)-
• Molecular Formula: C₂₄H₃₇Na₃O₁₀S₂
• Molecular Weight: 618.64
• CAS Registry Number: 89232-83-7
• SMILES: [Na+].[Na+].[Na+].[O-]S(=O)(=O)O[C@@H]3C2C1CC[C@@H]([C@@]1(C)CCC2[C@@]4([C@H](C3)C[C@H](OS([O-])(=O)=O)CC4)C)[C@H](C)CCC([O-])=O
• InChI: 1S/C24H40O10S2.3Na/c1-14(4-7-21(25)26)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(33-35(27,28)29)12-15(23)13-20(22)34-36(30,31)32;;;/h14-20,22H,4-13H2,1-3H3,(H,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3/t14-,15+,16-,17-,18?,19?,20+,22?,23+,24-;;;/m1.../s1
• InChIKey: GRNVFQGDTHVNHO-DBQNOVHGSA-K