2-[4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-Dihydroxy-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[a]Phenanthren-17-Yl]Pentanoylamino]Ethanesulfonic Acid
[CAS# 516-50-7]

Identification

• Name: 2-[4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-Dihydroxy-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[a]Phenanthren-17-Yl]Pentanoylamino]Ethanesulfonic Acid
• Synonyms: 2-[[4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-Dihydroxy-10,13-Dimethyl-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; Ccris 712; Ethanesulfonic Acid, 2-(((3Alpha,5Beta,12Alpha)-3,12-Dihydroxy-24-Oxocholan-24-Yl)Amino)-
• Molecular Formula: C₂₆H₄₅NO₆S
• Molecular Weight: 499.70
• CAS Registry Number: 516-50-7
• SMILES: [C@H]34[C@H]1[C@@H]([C@@]2([C@H](CC1)C[C@@H](CC2)O)C)C[C@@H]([C@@]3([C@H](CC4)C(CCC(NCC[S](O)(=O)=O)=O)C)C)O
• InChI: 1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
• InChIKey: AWDRATDZQPNJFN-DLYTVZRCSA-N

Properties

• Density: 1.217g/cm³ (Cal.)