11beta,17,21-Trihydroxypregn-4-Ene-3,20-Dione 21-(3,3-Dimethylbutyrate)
[CAS# 508-96-3]

Identification

• Name: 11beta,17,21-Trihydroxypregn-4-Ene-3,20-Dione 21-(3,3-Dimethylbutyrate)
• Synonyms: [2-(11,17-Dihydroxy-10,13-Dimethyl-3-Oxo-2,6,7,8,9,11,12,14,15,16-Decahydro-1H-Cyclopenta[A]Phenanthren-17-Yl)-2-Oxo-Ethyl] 3,3-Dimethylbutanoate; 3,3-Dimethylbutanoic Acid [2-(11,17-Dihydroxy-10,13-Dimethyl-3-Oxo-2,6,7,8,9,11,12,14,15,16-Decahydro-1H-Cyclopenta[A]Phenanthren-17-Yl)-2-Oxoethyl] Ester; 3,3-Dimethylbutyric Acid [2-(11,17-Dihydroxy-3-Keto-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-Decahydro-1H-Cyclopenta[A]Phenanthren-17-Yl)-2-Keto-Ethyl] Ester
• Molecular Formula: C₂₇H₄₀O₆
• Molecular Weight: 460.61
• CAS Registry Number: 508-96-3
• EINECS: 208-090-5
• SMILES: C(C(C3(CCC4C2CCC1=CC(CCC1(C2C(CC34C)O)C)=O)O)=O)OC(=O)CC(C)(C)C
• InChI: 1S/C27H40O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h12,18-20,23,29,32H,6-11,13-15H2,1-5H3
• InChIKey: FNFPHNZQOKBKHN-UHFFFAOYSA-N

Properties

• Density: 1.199g/cm³ (Cal.)
• Boiling point: 604.464°C at 760 mmHg (Cal.)
• Flash point: 195.96°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