(1S,2R,5S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,14-diol

• ChemBase编号: 126198
• 分子式: C18H28O2
• 平均质量: 276.41372
• 单一同位素质量: 276.20893014
• SMILES: O[C@@H]1C=C2[C@@H]([C@H]3CC[C@@]4([C@@H](O)CC[C@H]4[C@@H]3CC2)C)CC1
• Canonical SMILES: O[C@H]1CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C
• InChI: InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,12-17,19-20H,2-9H2,1H3/t12-,13-,14+,15+,16-,17-,18-/m0/s1
• InChIKey: CMXKUJNZWYTFJN-XFUVECHXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-5,14-diol
• IUPAC系统名: (3β,17β)-Estr-4-ene-3,17-diol
• IUPAC传统名: (1S,2R,5S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-5,14-diol
• 别名: (3β,17β)-Estr-4-ene-3,17-diol; Norandrodiol Select 300; Δ4-Estrene-3β,17β-diol; 19-Norandrostenediol; 19-Nor-4-androstene-3β,17β-diol; (3β,17β)-Dihydroxyestr-4-ene; Estr-4-ene-3β,17β-diol; Bolandiol

登记号

• CAS号: 19793-20-5
• PubChem SID: 162220539
• PubChem CID: 9835303
• Chemspider ID: 8011024
• 维基百科标题: Bolandiol

理论计算性质

• Acid pKa: 17.524961
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6540375
• LogD (pH = 7.4): 2.6540377
• Log P: 2.6540377
• 摩尔折射率: 80.8521 cm^3
• 极化性: 31.964787 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 - B675000

Bolandiol is a unique anabolic steroid with androgenic, estrogenic, and progestational activities.

参考文献

• Schrader, Y., et al.: Drug Metab. Dispos., 34, 1328 (2006)
• Gao, W., et al.: Drug Discov. Today, 12, 241 (2006)
• Diel, P., et al.: Toxicol. Lett., 177, 198 (2006)
• Tang, H., et al.: Steroids, 74, 684 (2006)