N-[(3a,5b,7a)-7-Hydroxy-24-Oxo-3-(Sulfooxy)Cholan-24-Yl]-Glycine
[CAS# 67030-54-0]

Identification

• Name: N-[(3a,5b,7a)-7-Hydroxy-24-Oxo-3-(Sulfooxy)Cholan-24-Yl]-Glycine
• Synonyms: 2-[[(4R)-4-[(3R,5R,7R,10S,13R)-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]Acetic Acid; 2-[[(4R)-4-[(3R,5R,7R,10S,13R)-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]Acetic Acid; 2-[[(4R)-4-[(3R,5R,7R,10S,13R)-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]Pentanoyl]Amino]Ethanoic Acid
• Molecular Formula: C₂₆H₄₃NO₈S
• Molecular Weight: 529.69
• CAS Registry Number: 67030-54-0
• SMILES: [C@@]14([C@H](C[C@@H](O)C2C1CC[C@]3(C2CCC3[C@@H](CCC(=O)NCC(=O)O)C)C)C[C@H](O[S](=O)(=O)O)CC4)C
• InChI: 1S/C26H43NO8S/c1-15(4-7-22(29)27-14-23(30)31)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(35-36(32,33)34)12-16(25)13-21(24)28/h15-21,24,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/t15-,16+,17-,18?,19?,20?,21-,24?,25+,26-/m1/s1
• InChIKey: DKXXSIJHWWVNMO-RJVKTHQKSA-N

Properties

• Density: 1.314g/cm³ (Cal.)