(4R)-4-[(1S,3S,5S,7R,8S,9S,10S,13R,14S,17S)-1,3,7-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]Pentanoic Acid
[CAS# 107368-95-6]

Identification

• Name: (4R)-4-[(1S,3S,5S,7R,8S,9S,10S,13R,14S,17S)-1,3,7-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]Pentanoic Acid
• Synonyms: (4R)-4-[(1S,3S,5S,7R,8S,9S,10S,13R,14S,17S)-1,3,7-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]Valeric Acid; Cholan-24-Oic Acid, 1,3,7-Trihydroxy-, (1Alpha,3Alpha,5Beta,7Alpha)-; Vulpecholic Acid
• Molecular Formula: C₂₄H₄₀O₅
• Molecular Weight: 408.58
• CAS Registry Number: 107368-95-6
• SMILES: [C@H]1(C[C@@H]([C@]3([C@@H](C1)C[C@H]([C@H]4[C@@H]2CC[C@@H]([C@@H](CCC(=O)O)C)[C@@]2(C)CC[C@H]34)O)C)O)O
• InChI: 1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(8-9-23(16,17)2)24(3)14(11-19(22)26)10-15(25)12-20(24)27/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16+,17+,18+,19-,20+,22+,23-,24+/m1/s1
• InChIKey: GYUVAHWOVINGNE-CMXSPKJJSA-N

Properties

• Density: 1.185g/cm³ (Cal.)
• Boiling point: 583.876°C at 760 mmHg (Cal.)
• Flash point: 320.956°C (Cal.)