(2S)-2-[[(4R)-4-[(1R,3S,5S,7R,10S,12S,13R,17R)-1,3,7,12-Tetrahydroxy-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# 145644-16-2]

Identification

• Name: (2S)-2-[[(4R)-4-[(1R,3S,5S,7R,10S,12S,13R,17R)-1,3,7,12-Tetrahydroxy-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: (2S)-2-[[(4R)-1-Oxo-4-[(1R,3S,5S,7R,10S,12S,13R,17R)-1,3,7,12-Tetrahydroxy-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; (2S)-2-[[(4R)-4-[(1R,3S,5S,7R,10S,12S,13R,17R)-1,3,7,12-Tetrahydroxy-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; Ca-1Beta-Ol-Apa
• Molecular Formula: C₂₇H₄₅NO₇
• Molecular Weight: 495.66
• CAS Registry Number: 145644-16-2
• SMILES: [C@]34(C(C1C([C@@]2([C@H](C[C@H]1O)C[C@H](O)C[C@H]2O)C)C[C@@H]3O)CC[C@@H]4[C@@H](CCC(=O)N[C@H](C(=O)O)C)C)C
• InChI: 1S/C27H45NO7/c1-13(5-8-23(33)28-14(2)25(34)35)17-6-7-18-24-19(12-22(32)27(17,18)4)26(3)15(10-20(24)30)9-16(29)11-21(26)31/h13-22,24,29-32H,5-12H2,1-4H3,(H,28,33)(H,34,35)/t13-,14+,15+,16+,17-,18?,19?,20-,21-,22+,24?,26+,27-/m1/s1
• InChIKey: KHYZGCGRKWKJSL-ARRWNMQOSA-N

Properties

• Density: 1.246g/cm³ (Cal.)
• Boiling point: 730.221°C at 760 mmHg (Cal.)
• Flash point: 395.424°C (Cal.)