3-Hydroxy-Polydeoxycholic Acid
[CAS# 115349-14-9]

Identification

• Name: 3-Hydroxy-Polydeoxycholic Acid
• Synonyms: (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]Valeric Acid; 3-Hydroxy-Polydeoxycholic Acid; 3Alpha-Hydroxy-Polydeoxycholate
• Molecular Formula: C₂₄H₄₀O₄
• Molecular Weight: 392.58
• CAS Registry Number: 115349-14-9
• SMILES: [C@H]24[C@H]1[C@@]([C@@H]([C@@H](CCC(O)=O)C)CC1)([C@@H](O)C[C@@H]2[C@@]3([C@@H](C[C@H](O)CC3)CC4)C)C
• InChI: 1S/C24H40O4/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/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
• InChIKey: KXGVEGMKQFWNSR-LLQZFEROSA-N

Properties

• Density: 1.1±0.1g/cm³ (Cal.)
• Melting point: 176°C (Expl.)
• Boiling point: 547.1±35.0°C at 760 mmHg (Cal.)
• Flash point: 298.8±22.4°C (Cal.)

References

• (1): S. Candeloro De Sanctis, V. M. Coiro, F. Mazza and G. Pochetti. The inclusion compound of deoxycholic acid with (-)-camphor: a structural and energetic study, Acta Cryst. (1995). B51, 81-89