(1S,2R,10R,11S,14R,15S)-2,15-dimethyl-5-oxo-14-[(trimethylsilyl)oxy]tetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-14-carbonitrile

• ChemBase编号: 119268
• 分子式: C23H35NO2Si
• 平均质量: 385.615
• 单一同位素质量: 385.2437059
• SMILES: [C@@]1([C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(=CC(=O)CC4)CC3)C)CC2)CC1)C)(C#N)O[Si](C)(C)C
• Canonical SMILES: N#C[C@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)O[Si](C)(C)C
• InChI: InChI=1S/C23H35NO2Si/c1-21-11-8-17(25)14-16(21)6-7-18-19(21)9-12-22(2)20(18)10-13-23(22,15-24)26-27(3,4)5/h14,18-20H,6-13H2,1-5H3/t18-,19+,20+,21+,22+,23+/m1/s1
• InChIKey: XNDQYNDBLGVEDE-KOORYGTMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10R,11S,14R,15S)-2,15-dimethyl-5-oxo-14-[(trimethylsilyl)oxy]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-14-carbonitrile
• IUPAC传统名: (1S,2R,10R,11S,14R,15S)-2,15-dimethyl-5-oxo-14-[(trimethylsilyl)oxy]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-14-carbonitrile
• 别名: (8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-17-((trimethylsilyl)oxy)-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile

登记号

• PubChem SID: 162107465
• PubChem CID: 15713376

理论计算性质

• Acid pKa: 19.086313
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.0347
• LogD (pH = 7.4): 5.0347
• Log P: 5.0347
• 摩尔折射率: 105.6594 cm^3
• 极化性: 43.471973 Å^3
• 极化表面积: 50.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false