(1S,2R,10R,11S,14S,15S)-14,15-dimethyl-14-[(trimethylsilyl)oxy]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

• ChemBase ID: 54790
• Molecular Formular: C22H36O2Si
• Molecular Mass: 360.60554
• Monoisotopic Mass: 360.24845692
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@H]4C(=CC(=O)CC4)CC3)CC2)CC[C@@]1(O[Si](C)(C)C)C)C
• Canonical SMILES: O=C1CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O[Si](C)(C)C)C
• InChI: InChI=1S/C22H36O2Si/c1-21-12-10-18-17-9-7-16(23)14-15(17)6-8-19(18)20(21)11-13-22(21,2)24-25(3,4)5/h14,17-20H,6-13H2,1-5H3/t17-,18+,19+,20-,21-,22-/m0/s1
• InChIKey: QIUQOXIBUBXJBO-ZCPXKWAGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,14S,15S)-14,15-dimethyl-14-[(trimethylsilyl)oxy]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one
• IUPAC Traditional name: (1S,2R,10R,11S,14S,15S)-14,15-dimethyl-14-[(trimethylsilyl)oxy]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one
• Synonyms: 17-Methyl-17-[(trimethylsilyl)oxy]estr-4-en-3-one

Database IDs

• CAS Number: 77572-72-6
• MDL Number: MFCD01746260
• PubChem SID: 162059553
• PubChem CID: 132450

CALCULATED PROPERTIES

• Acid pKa: 19.278763
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.3159
• LogD (pH = 7.4): 5.3159
• Log P: 5.3159
• Molar Refractivity: 100.7188 cm^3
• Polarizability: 41.792355 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false