(1S,2R,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-5,7,13-trien-14-yl trifluoromethanesulfonate

• ChemBase编号: 160580
• 分子式: C20H25F3O3S
• 平均质量: 402.4709096
• 单一同位素质量: 402.14765032
• SMILES: C1C=CC2=CC[C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3CC=C1OS(=O)(=O)C(F)(F)F)C
• Canonical SMILES: O=S(=O)(C(F)(F)F)OC1=CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC=C2
• InChI: InChI=1S/C20H25F3O3S/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(19(15,2)12-10-16(14)18)26-27(24,25)20(21,22)23/h3,5-6,9,14-16H,4,7-8,10-12H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
• InChIKey: HTQBXNHYTUSZON-QAGGRKNESA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-5,7,13-trien-14-yl trifluoromethanesulfonate
• IUPAC传统名: (1S,2R,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-5,7,13-trien-14-yl trifluoromethanesulfonate
• 别名: Androsta-3,5,16-trien-17-ol TrifluoromethanesulfonateDiscontinued

登记号

• CAS号: 154229-36-4
• PubChem SID: 162254715
• PubChem CID: 10476216

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.5352926
• LogD (pH = 7.4): 5.5352926
• Log P: 5.5352926
• 摩尔折射率: 99.6246 cm^3
• 极化性: 38.05497 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Yellow Syrup

详细说明

Toronto Research Chemicals - A637590

An byproduct formed during the synthesis of Abiraterone Acetate

参考文献

• Potter, G., et al.: J. Med. Chem., 38, 2463 (1995)