(1S,2R,10S,11S,14R,15S,17S)-2,15-dimethyl-5-oxo-14,17-bis[(trimethylsilyl)oxy]tetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-14-carbonitrile

• ChemBase编号: 208721
• 分子式: C26H43NO3Si2
• 平均质量: 473.79552
• 单一同位素质量: 473.27814731
• SMILES: [C@]12([C@](C#N)(O[Si](C)(C)C)CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)[C@H](C2)O[Si](C)(C)C)C
• Canonical SMILES: N#C[C@]1(CC[C@@H]2[C@]1(C)C[C@H](O[Si](C)(C)C)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)O[Si](C)(C)C
• InChI: InChI=1S/C26H43NO3Si2/c1-24-13-11-19(28)15-18(24)9-10-20-21-12-14-26(17-27,30-32(6,7)8)25(21,2)16-22(23(20)24)29-31(3,4)5/h15,20-23H,9-14,16H2,1-8H3/t20-,21-,22-,23+,24-,25-,26-/m0/s1
• InChIKey: XJMCXAZKIBJUJN-UGFNJNLGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10S,11S,14R,15S,17S)-2,15-dimethyl-5-oxo-14,17-bis[(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,10S,11S,14R,15S,17S)-2,15-dimethyl-5-oxo-14,17-bis[(trimethylsilyl)oxy]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-14-carbonitrile

登记号

• PubChem SID: 164264631
• PubChem CID: 16402391

理论计算性质

• Acid pKa: 19.03406
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.8843
• LogD (pH = 7.4): 5.8843
• Log P: 5.8843
• 摩尔折射率: 123.3778 cm^3
• 极化性: 52.624405 Å^3
• 极化表面积: 59.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds