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

• ChemBase ID: 162204
• Molecular Formular: C31H56O2Si2
• Molecular Mass: 516.94614
• Monoisotopic Mass: 516.3818841
• 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[Si](C(C)(C)C)(C)C
• Canonical SMILES: C[C@]12CC[C@@H](CC1=CC[C@@H]1[C@@H]2CC[C@]2(C1=CC[C@@H]2O[Si](C(C)(C)C)(C)C)C)O[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C31H56O2Si2/c1-28(2,3)34(9,10)32-23-17-19-30(7)22(21-23)13-14-24-25-15-16-27(31(25,8)20-18-26(24)30)33-35(11,12)29(4,5)6/h13,15,23-24,26-27H,14,16-21H2,1-12H3/t23-,24-,26-,27-,30-,31-/m0/s1
• InChIKey: FEUYKBHDZHXQFP-VMOCJBJQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162256339
• PubChem CID: 71314043

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.9777
• LogD (pH = 7.4): 7.9777
• Log P: 7.9777
• Molar Refractivity: 146.0274 cm^3
• Polarizability: 61.70167 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B415210

Byproduct formed during the preparation of Testosterone metabolites.