tert-butyl({[(1S,2R,5S,10S,11S,14R,15S)-2,15-dimethyl-14-[(2Z)-6-(2H3)methyl(6,7,7,7-2H4)hept-2-en-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl]oxy})dimethylsilane

• ChemBase ID: 163329
• Molecular Formular: C33H58OSi
• Molecular Mass: 498.89852
• Monoisotopic Mass: 498.42569301
• SMILES: C1[C@@H](CC2=CC[C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3CC[C@@H]1/C(=C\CCC(C)C)/C)C)O[Si](C(C)(C)C)(C)C
• Canonical SMILES: CC(CC/C=C(\[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[Si](C(C)(C)C)(C)C)/C)C
• InChI: InChI=1S/C33H58OSi/c1-23(2)12-11-13-24(3)28-16-17-29-27-15-14-25-22-26(34-35(9,10)31(4,5)6)18-20-32(25,7)30(27)19-21-33(28,29)8/h13-14,23,26-30H,11-12,15-22H2,1-10H3/b24-13-/t26-,27-,28+,29-,30-,32-,33+/m0/s1
• InChIKey: NRNJQXSSKFRUBY-PSVNIUTNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl({[(1S,2R,5S,10S,11S,14R,15S)-2,15-dimethyl-14-[(2Z)-6-(^2H₃)methyl(6,7,7,7-^2H₄)hept-2-en-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl]oxy})dimethylsilane
• IUPAC Traditional name: tert-butyl({[(1S,2R,5S,10S,11S,14R,15S)-2,15-dimethyl-14-[(2Z)-6-(^2H₃)methyl(6,7,7,7-^2H₄)hept-2-en-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl]oxy})dimethylsilane
• Synonyms: (3β,20E)-Cholesta-5,20(22)-dien-3-ol-d7 3-tert-Butyldimethylsilyl; 3-tert-Butyldimethylsilyl-20-dehydro Cholesterol-d7

Database IDs

• PubChem SID: 162257464
• PubChem CID: 71314392

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 9.3006
• LogD (pH = 7.4): 9.3006
• Log P: 9.3006
• Molar Refractivity: 151.3146 cm^3
• Polarizability: 61.81167 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate

DETAILS

Toronto Research Chemicals - B691187

Protected, labelled Cholesterol derivative.