N-[(3alpha,5beta,7alpha,8xi,12alpha)-3,7-Dihydroxy-24-oxo-12-(sulfooxy)cholan-24-yl]glycine
[CAS# 74723-17-4]

Identification

• Name: N-[(3alpha,5beta,7alpha,8xi,12alpha)-3,7-Dihydroxy-24-oxo-12-(sulfooxy)cholan-24-yl]glycine
• Synonyms: N-[(3a,5b,7a,12a)-3,7-dihydroxy-24-oxo-12-(sulfooxy)cholan-24-yl]-Glycine
• Molecular Formula: C₂₆H₄₃NO₉S
• Molecular Weight: 545.69
• CAS Registry Number: 74723-17-4
• SMILES: OC(=O)CNC(=O)CC[C@@H](C)[C@H]3CC[C@H]2[C@@H]4[C@H](O)C[C@@H]1C[C@H](O)CC[C@]1(C)[C@H]4C[C@H](OS(O)(=O)=O)[C@@]23C
• InChI: 1S/C26H43NO9S/c1-14(4-7-22(30)27-13-23(31)32)17-5-6-18-24-19(12-21(26(17,18)3)36-37(33,34)35)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-29H,4-13H2,1-3H3,(H,27,30)(H,31,32)(H,33,34,35)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
• InChIKey: JZLKXIMBAHDSBJ-FRVQLJSFSA-N

Properties

• Density: 1.361g/cm³ (Cal.)