2-{[(3alpha,5beta,7alpha,12alpha,17xi)-7,12-Dihydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]amino}ethanesulfonic acid
[CAS# 67030-62-0]

Identification

• Name: 2-{[(3alpha,5beta,7alpha,12alpha,17xi)-7,12-Dihydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]amino}ethanesulfonic acid
• Synonyms: 2-{[(3α,5β,7α,12α,17ξ)-7,12-Dihydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]amino}ethanesulfonic acid; 2-{[(3α,5β,7α,12α,17ξ)-7,12-Dihydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]amino}ethansulfonsäure; Acide 2-{[(3α,5β,7α,12α,17ξ)-7,12-dihydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]amino}éthanesulfonique
• Molecular Formula: C₂₆H₄₅NO₁₀S₂
• Molecular Weight: 595.77
• CAS Registry Number: 67030-62-0
• SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)O)C1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O)O)C
• InChI: 1S/C26H45NO10S2/c1-15(4-7-23(30)27-10-11-38(31,32)33)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(37-39(34,35)36)12-16(25)13-21(24)28/h15-22,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32,33)(H,34,35,36)/t15-,16+,17-,18?,19+,20+,21-,22+,24+,25+,26-/m1/s1
• InChIKey: LKTXOQJJFLAZRW-DDVNJCBZSA-N

Properties

• Density: 1.4±0.1g/cm³ (Cal.)