4-(3,6-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)Pentanoic Acid
[CAS# 668-49-5]

Identification

• Name: 4-(3,6-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)Pentanoic Acid
• Synonyms: 4-(3,6-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; Nsc18166; Nciopen2_007753
• Molecular Formula: C₂₄H₄₀O₄
• Molecular Weight: 392.58
• CAS Registry Number: 668-49-5
• SMILES: C(C(C4C3(C(C2C(C1(C(CC(O)CC1)C(C2)O)C)CC3)CC4)C)C)CC(=O)O
• InChI: 1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)
• InChIKey: DGABKXLVXPYZII-UHFFFAOYSA-N

Properties

• Density: 1.129g/cm³ (Cal.)
• Boiling point: 547.148°C at 760 mmHg (Cal.)
• Flash point: 298.768°C (Cal.)

References

• (1): Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, and Alessandro E. P. Villa. Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices, J. Chem. Inf. Comput. Sci., 2001, 41 (6), pp 1488–1493