(1S,2S,7R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one

• ChemBase编号: 5094
• 分子式: C19H30O2
• 平均质量: 290.4403
• 单一同位素质量: 290.2245802
• SMILES: C1CC(=O)C[C@H]2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CC[C@@H]1O)C
• Canonical SMILES: O=C1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)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/h12,14-17,21H,3-11H2,1-2H3/t12-,14+,15+,16+,17+,18+,19+/m1/s1
• InChIKey: NVKAWKQGWWIWPM-MISPCMORSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,7R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one
• IUPAC传统名: 5β-dihydrotestosterone
• 别名: 5-beta-DIHYDROTESTOSTERONE

登记号

• PubChem SID: 160968524; 99443918
• PubChem CID: 11302

理论计算性质

JChem

• Acid pKa: 19.377705
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4112575
• LogD (pH = 7.4): 3.4112577
• Log P: 3.4112577
• 摩尔折射率: 83.6031 cm^3
• 极化性: 33.49998 Å^3
• 极化表面积: 37.3 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: 3.37
• LOG S: -4.46
• 溶解度: 9.98e-03 g/l

详细说明

DrugBank - DB07447

Drug information: experimental