2-[[(3a,5b,7a)-7-Hydroxy-24-Oxo-3-(Sulfooxy)Cholan-24-Yl]Amino]-Ethanesulfonic Acid
[CAS# 67030-59-5]

Identification

• Name: 2-[[(3a,5b,7a)-7-Hydroxy-24-Oxo-3-(Sulfooxy)Cholan-24-Yl]Amino]-Ethanesulfonic Acid
• Synonyms: 2-[[(4R)-4-[(3R,5R,7R,10S,13R,17R)-7-Hydroxy-10,13-Dimethyl-3-Sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]-1-Oxopentyl]Amino]Ethanesulfonic Acid; 2-[[(4R)-4-[(3R,5R,7R,10S,13R,17R)-7-Hydroxy-10,13-Dimethyl-3-Sulfoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Pentanoyl]Amino]Ethanesulfonic Acid; Ethanesulfonic Acid, 2-(((3Alpha,5Beta,7Alpha)-7-Hydroxy-24-Oxo-3-(Sulfooxy)Cholan-24-Yl)Amino)-, (S)-
• Molecular Formula: C₂₆H₄₅NO₉S₂
• Molecular Weight: 579.76
• CAS Registry Number: 67030-59-5
• SMILES: [C@]34(C(C1C([C@@]2([C@H](C[C@H]1O)C[C@H](O[S](=O)(=O)O)CC2)C)CC3)CC[C@@H]4[C@@H](CCC(=O)NCC[S](=O)(=O)O)C)C
• InChI: 1S/C26H45NO9S2/c1-16(4-7-23(29)27-12-13-37(30,31)32)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(36-38(33,34)35)14-17(25)15-22(24)28/h16-22,24,28H,4-15H2,1-3H3,(H,27,29)(H,30,31,32)(H,33,34,35)/t16-,17+,18-,19-,20?,21?,22-,24?,25+,26-/m1/s1
• InChIKey: GLVWZDCWCRWVFM-RZGYGYJVSA-N

Properties

• Density: 1.363g/cm³ (Cal.)