2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,14-diol

• ChemBase编号: 1311
• 分子式: C19H30O2
• 平均质量: 290.4403
• 单一同位素质量: 290.2245802
• SMILES: OC1C2(C(C3C(C4(C(=CC3)CC(O)CC4)C)CC2)CC1)C
• Canonical SMILES: OC1CCC2(C(=CCC3C2CCC2(C3CCC2O)C)C1)C
• InChI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-17,20-21H,4-11H2,1-2H3
• InChIKey: QADHLRWLCPCEKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,14-diol
• IUPAC传统名: androstenediol
• 别名: 5-Androstenediol

登记号

• PubChem SID: 46507476; 160964771
• PubChem CID: 223407

理论计算性质

JChem

• Acid pKa: 18.20429
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7981772
• LogD (pH = 7.4): 2.7981772
• Log P: 2.7981772
• 摩尔折射率: 85.4812 cm^3
• 极化性: 33.808178 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

ALOGPS 2.1

• Log P: 3.42
• LOG S: -3.72
• 溶解度: 5.50e-02 g/l

详细说明

DrugBank - DB01524

• Drug Groups: illicit; experimental
• Description: An intermediate in testosterone biosynthesis, found in the testis or the adrenal glands. Androstenediol, derived from dehydroepiandrosterone by the reduction of the 17-keto group (17-hydroxysteroid dehydrogenases), is converted to testosterone by the oxidation of the 3-beta hydroxyl group to a 3-keto group (3-hydroxysteroid dehydrogenases). [PubChem]