2-Fluoro-3-[[(4R)-4-[(3R,5S,7R,10S,12S,13R,17R)-3,7,12-Trihydroxy-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[a]Phenanthren-17-Yl]Pentanoyl]Amino]Propanoic Acid
[CAS# 110501-27-4]

Identification

• Name: 2-Fluoro-3-[[(4R)-4-[(3R,5S,7R,10S,12S,13R,17R)-3,7,12-Trihydroxy-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[a]Phenanthren-17-Yl]Pentanoyl]Amino]Propanoic Acid
• Synonyms: 2-Fluoro-3-[[(4R)-1-Oxo-4-[(3R,5S,7R,10S,12S,13R,17R)-3,7,12-Trihydroxy-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Pentyl]Amino]Propanoic Acid; 2-Fluoro-3-[[(4R)-4-[(3R,5S,7R,10S,12S,13R,17R)-3,7,12-Trihydroxy-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Pentanoyl]Amino]Propionic Acid; Propanoic Acid, 2-Fluoro-3-(((3Alpha,5Beta,7Alpha,12Alpha)-3,7,12-Trihydroxy-24-Oxocholan-24-Yl)Amino)-
• Molecular Formula: C₂₇H₄₄FNO₆
• Molecular Weight: 497.65
• CAS Registry Number: 110501-27-4
• SMILES: [C@]34(C(C1C([C@@]2([C@H](C[C@H]1O)C[C@H](O)CC2)C)C[C@@H]3O)CC[C@@H]4[C@@H](CCC(=O)NCC(F)C(=O)O)C)C
• InChI: 1S/C27H44FNO6/c1-14(4-7-23(33)29-13-20(28)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,30-32H,4-13H2,1-3H3,(H,29,33)(H,34,35)/t14-,15+,16-,17-,18?,19?,20?,21-,22+,24?,26+,27-/m1/s1
• InChIKey: XPDXADLFWGSPSP-DRRSVZEQSA-N

Properties

• Density: 1.225g/cm³ (Cal.)
• Boiling point: 705.93°C at 760 mmHg (Cal.)
• Flash point: 380.733°C (Cal.)