(1S,2R,5R,7R,8S,10R,11S,12S,14S,15S)-14-[(tert-butyldimethylsilyl)oxy]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-12-ol

• ChemBase编号: 163394
• 分子式: C26H46O3Si
• 平均质量: 434.72714
• 单一同位素质量: 434.32162186
• SMILES: C1[C@@H]2C[C@@]32[C@](C1)([C@@H]1[C@@H](C[C@@H]3OC)[C@H]2[C@](CC1)([C@H](C[C@@H]2O)O[Si](C(C)(C)C)(C)C)C)C
• Canonical SMILES: CO[C@H]1C[C@H]2[C@@H]3[C@@H](O)C[C@@H]([C@@]3(C)CC[C@@H]2[C@@]2([C@@]31C[C@H]3CC2)C)O[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C26H46O3Si/c1-23(2,3)30(7,8)29-20-14-19(27)22-17-13-21(28-6)26-15-16(26)9-12-25(26,5)18(17)10-11-24(20,22)4/h16-22,27H,9-15H2,1-8H3/t16-,17-,18+,19+,20+,21+,22-,24-,25-,26+/m1/s1
• InChIKey: CWPPKHIKAOYONS-JPKZKBHISA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5R,7R,8S,10R,11S,12S,14S,15S)-14-[(tert-butyldimethylsilyl)oxy]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.0^2,^7.0^5,^7.0^1^1,^1^5]heptadecan-12-ol
• IUPAC传统名: (1S,2R,5R,7R,8S,10R,11S,12S,14S,15S)-14-[(tert-butyldimethylsilyl)oxy]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.0^2,^7.0^5,^7.0^1^1,^1^5]heptadecan-12-ol
• 别名: (3β,5α,6β,15α,17β)-17-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]-6-methoxy-3,5-cycloandrostan-15-ol; (3β,5α,6β,15α,17β)-17-tert-Butyldimethylsilyloxy-6-methoxy-3,5-cycloandrostan-15-ol

登记号

• CAS号: 61252-35-5
• PubChem SID: 162257529
• PubChem CID: 71314422

理论计算性质

• Acid pKa: 14.836569
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.8381
• LogD (pH = 7.4): 4.8381
• Log P: 4.8381
• 摩尔折射率: 118.6449 cm^3
• 极化性: 49.90683 Å^3
• 极化表面积: 38.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ether; Ethyl Acetate
• 外观: White Solid

详细说明

Toronto Research Chemicals - B691635

Intermediate in the preparation of Testosterone metabolties.

参考文献

• Hosoda, H., et al.: Chem. Pharm. Bull., 25, 2650 (1977)