Sodium (3alpha,5beta)-3-(sulfonatooxy)cholan-24-oate hydrate (2:1:1)
[CAS# 64936-81-8]

Identification

• Name: Sodium (3alpha,5beta)-3-(sulfonatooxy)cholan-24-oate hydrate (2:1:1)
• Synonyms: 3α-Hydroxy-5β-cholan-24-oic acid 3-sulfate; Lithocholic acid 3-sulfate disodium salt hydrate; Sulfolithocholic acid
• Molecular Formula: C₂₄H₄₀Na₂O₇S
• Molecular Weight: 518.61
• CAS Registry Number: 64936-81-8
• SMILES: [Na+].[Na+].[O-]S(=O)(=O)O[C@@H]4CC[C@]3([C@H](CC[C@H]2[C@@H]1CC[C@@H]([C@@]1(C)CC[C@@H]23)[C@H](C)CCC([O-])=O)C4)C.O
• InChI: 1S/C24H40O6S.2Na.H2O/c1-15(4-9-22(25)26)19-7-8-20-18-6-5-16-14-17(30-31(27,28)29)10-12-23(16,2)21(18)11-13-24(19,20)3;;;/h15-21H,4-14H2,1-3H3,(H,25,26)(H,27,28,29);;;1H2/q;2*+1;/p-2/t15-,16-,17-,18+,19-,20+,21+,23+,24-;;;/m1.../s1
• InChIKey: CDTNUTIRRLVRHG-PBICEZGRSA-L