(4R)-4-[(8R,9S,10R,12S,13R,14S,17R)-12-Hydroxy-10,13-Dimethyl-3-Oxo-1,2,8,9,11,12,14,15,16,17-Decahydrocyclopenta[a]Phenanthren-17-Yl]Pentanoic Acid
[CAS# 13535-96-1]

Identification

• Name: (4R)-4-[(8R,9S,10R,12S,13R,14S,17R)-12-Hydroxy-10,13-Dimethyl-3-Oxo-1,2,8,9,11,12,14,15,16,17-Decahydrocyclopenta[a]Phenanthren-17-Yl]Pentanoic Acid
• Synonyms: (4R)-4-[(8R,9S,10R,12S,13R,14S,17R)-12-Hydroxy-3-Keto-10,13-Dimethyl-1,2,8,9,11,12,14,15,16,17-Decahydrocyclopenta[A]Phenanthren-17-Yl]Valeric Acid; (12Alpha)-12-Hydroxy-3-Oxochola-4,6-Dien-24-Oic Acid; Chola-4,6-Dien-24-Oic Acid, 12-Hydroxy-3-Oxo-, (12Alpha)-
• Molecular Formula: C₂₄H₃₄O₄
• Molecular Weight: 386.53
• CAS Registry Number: 13535-96-1
• SMILES: [C@H]34[C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)C=C2)C)C[C@H](O)[C@@]3([C@H](CC4)[C@@H](CCC(=O)O)C)C
• InChI: 1S/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,12,14,17-21,26H,4,7-11,13H2,1-3H3,(H,27,28)/t14-,17+,18-,19+,20+,21+,23+,24-/m1/s1
• InChIKey: DJVAMCYXFUWMLS-QUPGBHKMSA-N

Properties

• Density: 1.183g/cm³ (Cal.)
• Boiling point: 580.411°C at 760 mmHg (Cal.)
• Flash point: 318.863°C (Cal.)