3-[(3-{[(5beta,7alpha,8xi,9xi,12alpha,14xi,17alpha)-7,12-Dihydroxy-24-Oxocholan-24-Yl]Amino}Propyl)(Dimethyl)Ammonio]-1-Propanesulfonate
[CAS# 106679-03-2]

Identification

• Name: 3-[(3-{[(5beta,7alpha,8xi,9xi,12alpha,14xi,17alpha)-7,12-Dihydroxy-24-Oxocholan-24-Yl]Amino}Propyl)(Dimethyl)Ammonio]-1-Propanesulfonate
• Synonyms: 1-Propanaminium, 3-(((5β,7α,12α)-7,12-dihydroxy-24-oxocholan-24-yl)amino)-N,N-dimethyl-N-(3-sulfopropyl)-, hydroxide, inner salt; 3-(((5β,7α,12α)-7,12-dihydroxy-24-oxocholan-24-yl)amino)-N,N-dimethyl-N-(3-sulfopropyl)-1-propanaminium hydroxide, inner salt; 3-((3-Deoxycholamidopropyl)dimethylammonio)-1-propane
• Molecular Formula: C₃₂H₅₈N₂O₆S
• Molecular Weight: 598.88
• CAS Registry Number: 106679-03-2
• SMILES: [O-]S(=O)(=O)CCC[N+](C)(C)CCCNC(=O)CC[C@@H](C)[C@@H]4CCC3C2C([C@@]1([C@@H](CCCC1)C[C@H]2O)C)C[C@H](O)[C@@]34C
• InChI: 1S/C32H58N2O6S/c1-22(11-14-29(37)33-16-8-17-34(4,5)18-9-19-41(38,39)40)24-12-13-25-30-26(21-28(36)32(24,25)3)31(2)15-7-6-10-23(31)20-27(30)35/h22-28,30,35-36H,6-21H2,1-5H3,(H-,33,37,38,39,40)/t22-,23+,24+,25?,26?,27-,28+,30?,31+,32-/m1/s1
• InChIKey: ZQDSFVARABYERY-HJSAWXBPSA-N

Properties

• Refractive index: (Cal.)