(1S,2R,10R,11S,14S,15S)-6-chloro-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-one

• ChemBase编号: 164177
• 分子式: C20H27ClO2
• 平均质量: 334.88018
• 单一同位素质量: 334.16995778
• SMILES: C1=C[C@]2(C(=C(C1=O)Cl)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@]2(O)C)C)C
• Canonical SMILES: O=C1C=C[C@]2(C(=C1Cl)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C
• InChI: InChI=1S/C20H27ClO2/c1-18-9-8-16(22)17(21)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h8-9,12-14,23H,4-7,10-11H2,1-3H3/t12-,13+,14+,18-,19+,20+/m1/s1
• InChIKey: AGUNEISBPXQOPA-XMUHMHRVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10R,11S,14S,15S)-6-chloro-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-one
• IUPAC传统名: oral turinabol
• 别名: 4-Chlorodianabol; 4-Chloromethandienone; Oral-Turinaboll 1-Dehydro-4-chloro-17-methyltestosterone; 1-Dehydro-4-chloro-17α-methyltestosterone; 4-Chloro-1,2-dehydro-17α-methyltestosterone; 4-Chloro-1-dehydro-17-methyltestosterone; 4-Chloro-17β-hydroxy-17-methyl-androsta-1,4-dien-3-one; 4-Chloro Methandrostenolone; 4-Chlorodehydromethyltestosterone

登记号

• CAS号: 2446-23-3
• PubChem SID: 162258312
• PubChem CID: 98521

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0327754
• LogD (pH = 7.4): 4.032776
• Log P: 4.032776
• 摩尔折射率: 94.9526 cm^3
• 极化性: 36.693764 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

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Off-white Solid

详细说明

Toronto Research Chemicals - C365220

A derivative of dehydrochloromethyltestosterone. Metabolite of anabolic steroids.

参考文献

• Rendic, S. et al.: J. Chromatogr 735, 73 (1999)