2-({(3alpha,5beta,7beta,8xi,9xi,12alpha,14xi)-3,12-Dihydroxy-7-[(7-Nitro-2,1,3-Benzoxadiazol-4-Yl)Amino]-24-Oxocholan-24-Yl}Amino)Ethanesulfonic Acid
[CAS# 124882-57-1]

Identification

• Name: 2-({(3alpha,5beta,7beta,8xi,9xi,12alpha,14xi)-3,12-Dihydroxy-7-[(7-Nitro-2,1,3-Benzoxadiazol-4-Yl)Amino]-24-Oxocholan-24-Yl}Amino)Ethanesulfonic Acid
• Synonyms: (N-(7-(Nitrobenz-2-oxa-1,3-diazol-4-yl))-7-amino-3α,12α-dihydroxycholan-24-oyl)-2-aminoethanesulfonate; 2-(((3α,5β,7β,12α)-3,12-dihydroxy-7-((7-nitro-4-benzofurazanyl)amino)-24-oxocholan-24-yl)amino)ethanesulfonic acid
• Molecular Formula: C₃₂H₄₇N₅O₉S
• Molecular Weight: 677.81
• CAS Registry Number: 124882-57-1
• SMILES: O=S(=O)(O)CCNC(=O)CC[C@@H](C)[C@H]6CCC5[C@]6(C)[C@@H](O)CC4[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H](Nc2ccc(c3nonc23)[N+]([O-])=O)C45
• InChI: 1S/C32H47N5O9S/c1-17(4-9-27(40)33-12-13-47(43,44)45)20-5-6-21-28-22(16-26(39)32(20,21)3)31(2)11-10-19(38)14-18(31)15-24(28)34-23-7-8-25(37(41)42)30-29(23)35-46-36-30/h7-8,17-22,24,26,28,34,38-39H,4-6,9-16H2,1-3H3,(H,33,40)(H,43,44,45)/t17-,18+,19-,20-,21?,22?,24+,26+,28?,31+,32-/m1/s1
• InChIKey: OPHJSJAUIOZCAY-BXUBCPGOSA-N

Properties

• Density: 1.381g/cm³ (Cal.)
• Refractive index: 1.615 (Cal.)