3-[[(4R)-4-[(3R,5S,7R,10S,13R,17R)-3,7-Dihydroxy-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]-2-Fluoropropanoic Acid
[CAS 114818-27-8]

Identification

• Name: 3-[[(4R)-4-[(3R,5S,7R,10S,13R,17R)-3,7-Dihydroxy-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]-2-Fluoropropanoic Acid
• Synonyms: 3-[[(4R)-4-[(3R,5S,7R,10S,13R,17R)-3,7-Dihydroxy-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]-2-Fluoro-Propanoic Acid; 3-[[(4R)-4-[(3R,5S,7R,10S,13R,17R)-3,7-Dihydroxy-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]-1-Oxopentyl]Amino]-2-Fluoropropanoic Acid; 3-[[(4R)-4-[(3R,5S,7R,10S,13R,17R)-3,7-Dihydroxy-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]-2-Fluoro-Propionic Acid
• Molecular Formula: C₂₇H₄₄FNO₅
• Molecular Weight: 481.65
• CAS Registry Number: 114818-27-8
• SMILES: [C@]34(C(C1C([C@@]2([C@H](C[C@H]1O)C[C@H](O)CC2)C)CC3)CC[C@@H]4[C@@H](CCC(=O)NCC(F)C(=O)O)C)C
• InChI: 1S/C27H44FNO5/c1-15(4-7-23(32)29-14-21(28)25(33)34)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(30)12-16(26)13-22(24)31/h15-22,24,30-31H,4-14H2,1-3H3,(H,29,32)(H,33,34)/t15-,16+,17-,18-,19?,20?,21?,22-,24?,26+,27-/m1/s1
• InChIKey: BILAUYJFCBEEOJ-ZMGWGPHFSA-N

Properties

• Density: 1.177g/cm³ (Cal.)
• Boiling point: 670.397°C at 760 mmHg (Cal.)
• Flash point: 359.244°C (Cal.)