(1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-4-(2H3)methyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-3-en-5-one

• ChemBase编号: 177879
• 分子式: C20H30O2
• 平均质量: 302.451
• 单一同位素质量: 302.2245802
• SMILES: C1(=C[C@]2([C@H](CC1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C)C
• Canonical SMILES: O=C1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C=C1C)C)CC[C@]1([C@H]3CC[C@@H]1O)C
• InChI: InChI=1S/C20H30O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h11,13-16,18,22H,4-10H2,1-3H3/t13-,14-,15-,16-,18-,19-,20-/m0/s1
• InChIKey: GYBGISLVORKLBN-YNZDMMAESA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-4-(^2H₃)methyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-3-en-5-one
• IUPAC传统名: (1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-4-(^2H₃)methyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-3-en-5-one
• 别名: (5α,17β)-17-Hydroxy-2-(methyl-d3)androst-1-en-3-one; 17β-Hydroxy-2-(methyl-d3)-5α-androst-1-en-3-one; NSC 34418-d3; NSC 65890-d3; Stenebolone-d3; Stenbolone-d3

登记号

• PubChem SID: 164233789
• PubChem CID: 71752244

理论计算性质

• Acid pKa: 19.377705
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8046315
• LogD (pH = 7.4): 3.8046317
• Log P: 3.8046317
• 摩尔折射率: 89.0535 cm^3
• 极化性: 35.103523 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

详细说明

Toronto Research Chemicals - S686702

Labelled Stenbolone (S686700). This is a controlled substance (anabolic steroid).

参考文献

• Solo, A., et al.: J. Med. Chem., 18, 165 (1975)
• Pearce, R., et al.: Drug Metab. Dispos., 34, 1035 (1975)