(4R)-4-[(3S,7S,8R,9S,10R,12S,13R,14S,17R)-3,7,12-Trihydroxy-10,13-Dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[a]Phenanthren-17-Yl]Pentanoic Acid
[CAS# 108906-88-3]

Identification

• Name: (4R)-4-[(3S,7S,8R,9S,10R,12S,13R,14S,17R)-3,7,12-Trihydroxy-10,13-Dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[a]Phenanthren-17-Yl]Pentanoic Acid
• Synonyms: (4R)-4-[(3S,7S,8R,9S,10R,12S,13R,14S,17R)-3,7,12-Trihydroxy-10,13-Dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Valeric Acid; 3,7,12-Tca; 3,7,12-Trihydroxy-5-Cholenoic Acid
• Molecular Formula: C₂₄H₃₈O₅
• Molecular Weight: 406.56
• CAS Registry Number: 108906-88-3
• SMILES: [C@H]23[C@H]1[C@@]([C@H](CC1)[C@@H](CCC(=O)O)C)([C@@H](O)C[C@@H]2[C@@]4(C(=C[C@H]3O)C[C@@H](O)CC4)C)C
• InChI: 1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h11,13,15-20,22,25-27H,4-10,12H2,1-3H3,(H,28,29)/t13-,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
• InChIKey: NKRVAQNWPRPQDK-SZHOAPCDSA-N

Properties

• Density: 1.223g/cm³ (Cal.)
• Boiling point: 600.558°C at 760 mmHg (Cal.)
• Flash point: 331.033°C (Cal.)