(1'S,2'R,10'R,11'S,14'R,15'S)-2',15'-dimethyl-14'-[(trimethylsilyl)oxy]spiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-7'-ene-14'-carbonitrile

• ChemBase编号: 119293
• 分子式: C25H39NO3Si
• 平均质量: 429.66756
• 单一同位素质量: 429.26992065
• SMILES: [C@@]1([C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)CC3(OCCO3)CC4)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]2CC=C2[C@]1(C)CCC1(C2)OCCO1)O[Si](C)(C)C
• InChI: InChI=1S/C25H39NO3Si/c1-22-12-13-25(27-14-15-28-25)16-18(22)6-7-19-20(22)8-10-23(2)21(19)9-11-24(23,17-26)29-30(3,4)5/h6,19-21H,7-16H2,1-5H3/t19-,20+,21+,22+,23+,24+/m1/s1
• InChIKey: RWJNBTHURCCYMN-CKOZHMEPSA-N

名称和登记号

名称

• IUPAC标准名: (1'S,2'R,10'R,11'S,14'R,15'S)-2',15'-dimethyl-14'-[(trimethylsilyl)oxy]spiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-7'-ene-14'-carbonitrile
• IUPAC传统名: (1'S,2'R,10'R,11'S,14'R,15'S)-2',15'-dimethyl-14'-[(trimethylsilyl)oxy]spiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-7'-ene-14'-carbonitrile
• 别名: (8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-((trimethylsilyl)oxy)-1,2,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolane]-17-carbonitrile

登记号

• PubChem SID: 162107480
• PubChem CID: 15713381

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.8687
• LogD (pH = 7.4): 4.8687
• Log P: 4.8687
• 摩尔折射率: 115.9323 cm^3
• 极化性: 47.740623 Å^3
• 极化表面积: 51.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true