2-({(3alpha,5beta,7alpha,8xi,9xi,12alpha,14xi)-7-[(4-Azidobenzoyl)Amino]-3,12-Dihydroxy-24-Oxocholan-24-Yl}Amino)Ethanesulfonic Acid
[CAS# 125378-99-6]

Identification

• Name: 2-({(3alpha,5beta,7alpha,8xi,9xi,12alpha,14xi)-7-[(4-Azidobenzoyl)Amino]-3,12-Dihydroxy-24-Oxocholan-24-Yl}Amino)Ethanesulfonic Acid
• Synonyms: 2-(((3α,5β,7α,12α)-7-((4-Azidobenzoyl)amino)-3,12-dihydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid; ABATC; Azidobenzamidotaurocholate
• Molecular Formula: C₃₃H₄₉N₅O₇S
• Molecular Weight: 659.84
• CAS Registry Number: 125378-99-6
• SMILES: [N-]=[N+]=N/c1ccc(cc1)C(=O)N[C@H]2C4C([C@@]3([C@H](C2)C[C@H](O)CC3)C)C[C@H](O)[C@]5(C4CC[C@@H]5[C@H](C)CCC(=O)NCCS(=O)(=O)O)C
• InChI: 1S/C33H49N5O7S/c1-19(4-11-29(41)35-14-15-46(43,44)45)24-9-10-25-30-26(18-28(40)33(24,25)3)32(2)13-12-23(39)16-21(32)17-27(30)36-31(42)20-5-7-22(8-6-20)37-38-34/h5-8,19,21,23-28,30,39-40H,4,9-18H2,1-3H3,(H,35,41)(H,36,42)(H,43,44,45)/t19-,21+,23-,24-,25?,26?,27-,28+,30?,32+,33-/m1/s1
• InChIKey: AKTCPEQKKNHWEG-GPSTVJBSSA-N

Properties

• Refractive index: (Cal.)