2-[[(4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,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]Pentanoyl]Amino]Acetic Acid
[CAS# 133429-88-6]

Identification

• Name: 2-[[(4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,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]Pentanoyl]Amino]Acetic Acid
• Synonyms: N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine
• Molecular Formula: C₂₆H₄₃NO₈S
• Molecular Weight: 529.69
• CAS Registry Number: 133429-88-6
• SMILES: OC(=O)CNC(=O)CC[C@@H](C)[C@H]4CC[C@@H]3[C@]4(C)CC[C@H]2[C@H]3[C@@H](O)C[C@@H]1C[C@H](OS(O)(=O)=O)CC[C@@]12C
• 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-XROMFQGDSA-N

Properties

• Density: 1.314g/cm³ (Cal.)
• Refractive index: 1.574 (Cal.)