(1S,2R,5S,10R,14S,15S)-14-[(tert-butyldimethylsilyl)oxy]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-7,11-dien-5-ol

• ChemBase ID: 163384
• Molecular Formular: C25H42O2Si
• Molecular Mass: 402.68528
• Monoisotopic Mass: 402.29540712
• SMILES: C1[C@@H](CC2=CC[C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1(C3=CC[C@@H]1O[Si](C(C)(C)C)(C)C)C)O
• Canonical SMILES: O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2(C3=CC[C@@H]2O[Si](C(C)(C)C)(C)C)C)C1)C
• InChI: InChI=1S/C25H42O2Si/c1-23(2,3)28(6,7)27-22-11-10-20-19-9-8-17-16-18(26)12-14-24(17,4)21(19)13-15-25(20,22)5/h8,10,18-19,21-22,26H,9,11-16H2,1-7H3/t18-,19-,21-,22-,24-,25-/m0/s1
• InChIKey: CBKCVNIAWQFPNS-QJAPXLAMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10R,14S,15S)-14-[(tert-butyldimethylsilyl)oxy]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-7,11-dien-5-ol
• IUPAC Traditional name: (1S,2R,5S,10R,14S,15S)-14-[(tert-butyldimethylsilyl)oxy]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-7,11-dien-5-ol
• Synonyms: 17-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]-5,14-androstadiene-3β,17β-diol; 17-O-tert-Butyldimethylsilyl 5,14-Androstadiene-3β,17β-diol

Database IDs

• CAS Number: 61252-32-2
• PubChem SID: 162257519
• PubChem CID: 71314418

CALCULATED PROPERTIES

• Acid pKa: 18.204288
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.1142
• LogD (pH = 7.4): 5.1142
• Log P: 5.1142
• Molar Refractivity: 116.1793 cm^3
• Polarizability: 47.634747 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B691590

Intermediate in the preparation of Testosterone metabolties.