(1S,2R,10R,11S,14S,15S)-15-ethyl-5,14-bis[2-(trimethylsilyl)ethynyl]tetracyclo[8.7.0.02,7.011,15]heptadeca-5,7-dien-14-ol

• ChemBase编号: 168566
• 分子式: C29H44OSi2
• 平均质量: 464.83006
• 单一同位素质量: 464.29306909
• SMILES: C1C(=CC2=CC[C@@H]3[C@@H]([C@H]2C1)CC[C@]1([C@H]3CC[C@@]1(O)C#C[Si](C)(C)C)CC)C#C[Si](C)(C)C
• Canonical SMILES: CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@]2(O)C#C[Si](C)(C)C)CC=C1[C@@H]3CCC(=C1)C#C[Si](C)(C)C
• InChI: InChI=1S/C29H44OSi2/c1-8-28-16-13-25-24-11-9-22(15-19-31(2,3)4)21-23(24)10-12-26(25)27(28)14-17-29(28,30)18-20-32(5,6)7/h10,21,24-27,30H,8-9,11-14,16-17H2,1-7H3/t24-,25+,26+,27-,28-,29+/m0/s1
• InChIKey: CGZLCFPIRQKVDM-DNTGUBLBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10R,11S,14S,15S)-15-ethyl-5,14-bis[2-(trimethylsilyl)ethynyl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-5,7-dien-14-ol
• IUPAC传统名: (1S,2R,10R,11S,14S,15S)-15-ethyl-5,14-bis[2-(trimethylsilyl)ethynyl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-5,7-dien-14-ol
• 别名: Ditetramethylsilane Levonorgestrel Impurity C; 13-Ethyl-3,17α-trimethylsilylethynyl-18,19-dinor-pregna-3,5-dien-17-ol

登记号

• PubChem SID: 162262698
• PubChem CID: 71316586

理论计算性质

• Acid pKa: 12.915538
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 7.2613997
• LogD (pH = 7.4): 7.261399
• Log P: 7.2614
• 摩尔折射率: 129.9972 cm^3
• 极化性: 55.061485 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: Oil

详细说明

Toronto Research Chemicals - E917885

Protected EP Levonorgestrel impurity C (E917880).