(2S,14R,15S)-14-cyano-2,15-dimethyl-14-[(trimethylsilyl)oxy]tetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl acetate

• ChemBase编号: 182780
• 分子式: C25H41NO3Si
• 平均质量: 431.68344
• 单一同位素质量: 431.28557071
• SMILES: [C@@]1([C@@]2(C(C3C([C@@]4(C(CC(OC(=O)C)CC4)CC3)C)CC2)CC1)C)(C#N)O[Si](C)(C)C
• Canonical SMILES: N#C[C@]1(CCC2[C@]1(C)CCC1C2CCC2[C@]1(C)CCC(C2)OC(=O)C)O[Si](C)(C)C
• InChI: InChI=1S/C25H41NO3Si/c1-17(27)28-19-9-12-23(2)18(15-19)7-8-20-21(23)10-13-24(3)22(20)11-14-25(24,16-26)29-30(4,5)6/h18-22H,7-15H2,1-6H3/t18?,19?,20?,21?,22?,23-,24-,25-/m0/s1
• InChIKey: HFIRUZWOLLSWDK-JTSCEWNGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,14R,15S)-14-cyano-2,15-dimethyl-14-[(trimethylsilyl)oxy]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate
• IUPAC传统名: (2S,14R,15S)-14-cyano-2,15-dimethyl-14-[(trimethylsilyl)oxy]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate

登记号

• PubChem SID: 164238690
• PubChem CID: 16395531

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.0535
• LogD (pH = 7.4): 5.0535
• Log P: 5.0535
• 摩尔折射率: 115.0123 cm^3
• 极化性: 48.091434 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