3-Dehydrolithocholylglycine
[CAS# 84573-10-4]

Identification

• Name: 3-Dehydrolithocholylglycine
• Synonyms: 2-[[(4R)-4-[(5R,10S,13R,17R)-10,13-Dimethyl-3-Oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-17-Yl]-1-Oxopentyl]Amino]Acetic Acid Methyl Ester; 2-[[(4R)-4-[(5R,10S,13R,17R)-3-Keto-10,13-Dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-17-Yl]Pentanoyl]Amino]Acetic Acid Methyl Ester; Methyl 2-[[(4R)-4-[(5R,10S,13R,17R)-10,13-Dimethyl-3-Oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-17-Yl]Pentanoyl]Amino]Ethanoate
• Molecular Formula: C₂₇H₄₃NO₄
• Molecular Weight: 445.64
• CAS Registry Number: 84573-10-4
• SMILES: [C@@H]12CC(CC[C@@]1(C4C(CC2)C3CC[C@H]([C@@H](CCC(NCC(=O)OC)=O)C)[C@@]3(C)CC4)C)=O
• InChI: 1S/C27H43NO4/c1-17(5-10-24(30)28-16-25(31)32-4)21-8-9-22-20-7-6-18-15-19(29)11-13-26(18,2)23(20)12-14-27(21,22)3/h17-18,20-23H,5-16H2,1-4H3,(H,28,30)/t17-,18-,20?,21-,22?,23?,26+,27-/m1/s1
• InChIKey: SFARYJOHXPGZSY-PKQKRZTHSA-N

Properties

• Density: 1.075g/cm³ (Cal.)
• Boiling point: 575.056°C at 760 mmHg (Cal.)
• Flash point: 301.583°C (Cal.)