3,7-Dihydroxy-22,23-Methylene-Cholan-24-Oic Acid (2-Sulfoethyl)Amide
[CAS# 93001-12-8]

Identification

• Name: 3,7-Dihydroxy-22,23-Methylene-Cholan-24-Oic Acid (2-Sulfoethyl)Amide
• Synonyms: 2-[[[2-[1-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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]Ethyl]Cyclopropyl]-Oxomethyl]Amino]Ethanesulfonic Acid; 2-[[2-[1-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3
• Molecular Formula: C₂₇H₄₅NO₆S
• Molecular Weight: 511.72
• CAS Registry Number: 93001-12-8
• SMILES: [C@H]1(CC[C@]2([C@@H](C1)C[C@@H]([C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(C)C5C(C5)C(=O)NCC[S](O)(=O)=O)C)O)C)O
• InChI: 1S/C27H45NO6S/c1-15(18-14-19(18)25(31)28-10-11-35(32,33)34)20-4-5-21-24-22(7-9-27(20,21)3)26(2)8-6-17(29)12-16(26)13-23(24)30/h15-24,29-30H,4-14H2,1-3H3,(H,28,31)(H,32,33,34)/t15?,16-,17+,18?,19?,20+,21-,22-,23-,24-,26-,27+/m0/s1
• InChIKey: GVXYQXMZUGYSCA-CENHUKEISA-N

Properties

• Density: 1.265g/cm³ (Cal.)