(1S,2S,5S,7S,10R,11S,14S,15S)-5-[(tert-butyldimethylsilyl)oxy]-14-(2H3)methyl-2,15-dimethyl(13,13-2H2)tetracyclo[8.7.0.02,7.011,15]heptadecan-14-ol

• ChemBase ID: 163333
• Molecular Formular: C26H48O2Si
• Molecular Mass: 420.74362
• Monoisotopic Mass: 420.34235731
• SMILES: C1[C@@H](C[C@H]2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@](CC2)(O)C)C)C)O[Si](C(C)(C)C)(C)C
• Canonical SMILES: C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)O[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C26H48O2Si/c1-23(2,3)29(7,8)28-19-11-14-24(4)18(17-19)9-10-20-21(24)12-15-25(5)22(20)13-16-26(25,6)27/h18-22,27H,9-17H2,1-8H3/t18-,19-,20+,21-,22-,24-,25-,26-/m0/s1
• InChIKey: YTSGDPVPFSGBCK-YKRAOHECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5S,7S,10R,11S,14S,15S)-5-[(tert-butyldimethylsilyl)oxy]-14-(^2H₃)methyl-2,15-dimethyl(13,13-^2H₂)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-ol
• IUPAC Traditional name: (1S,2S,5S,7S,10R,11S,14S,15S)-5-[(tert-butyldimethylsilyl)oxy]-14-(^2H₃)methyl-2,15-dimethyl(13,13-^2H₂)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-ol
• Synonyms: (3β,5α,17β)-3-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]-17-(methyl-d3)-androstan-16,16-d2-17-ol; 3β-tert-Butyldimethylsilyloxy-17-methyl-5α-androstane-17β-ol-d5

Database IDs

• CAS Number: 853904-64-0
• PubChem SID: 162257468
• PubChem CID: 71314395

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.067
• LogD (pH = 7.4): 6.067
• Log P: 6.067
• Molar Refractivity: 119.1175 cm^3
• Polarizability: 49.955505 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

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

DETAILS

Toronto Research Chemicals - B691212

A labelled protected metabolite of 17α-Methyltestosterone (M326400).