(1S,10R,11S,14S,15S)-6,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene-5,14-diol

• ChemBase编号: 173690
• 分子式: C19H26O2
• 平均质量: 286.40854
• 单一同位素质量: 286.19328007
• SMILES: c1cc(c(c2c1[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H](CC2)O)C)C)O
• Canonical SMILES: O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2C)O
• InChI: InChI=1S/C19H26O2/c1-11-12-3-4-15-14(13(12)5-7-17(11)20)9-10-19(2)16(15)6-8-18(19)21/h5,7,14-16,18,20-21H,3-4,6,8-10H2,1-2H3/t14-,15-,16+,18+,19+/m1/s1
• InChIKey: CSHOYPMKTGTOLM-SMYFESCOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,10R,11S,14S,15S)-6,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-triene-5,14-diol
• IUPAC传统名: (1S,10R,11S,14S,15S)-6,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-triene-5,14-diol
• 别名: (17β)-4-Methylestra-1,3,5(10)-triene-3,17-diol; 4-Methylestradiol; 4-Methyl Estradiol

登记号

• CAS号: 6171-48-8
• PubChem SID: 164229600
• PubChem CID: 66437

理论计算性质

• Acid pKa: 10.677295
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.2589197
• LogD (pH = 7.4): 4.2586946
• Log P: 4.2589226
• 摩尔折射率: 84.9459 cm^3
• 极化性: 33.075905 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M304690

An impurity of Estradiol (E888000).

参考文献

• Zhu, B., et al.: Steroids, 70, 225 (2005)
• Enmark, E., et al.: J. Clin. Endocrinol. Metab., 82, 4258 (2005)