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

• ChemBase编号: 128346
• 分子式: C20H30O2
• 平均质量: 302.451
• 单一同位素质量: 302.2245802
• SMILES: O=C1C=C[C@]2([C@@H](CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@]2(O)C)C)C1)C
• Canonical SMILES: O=C1C=C[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C
• InChI: InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,13,15-17,22H,4-5,7-8,10-12H2,1-3H3/t13-,15+,16-,17-,18-,19-,20-/m0/s1
• InChIKey: JRNSSSJKIGAFCT-YDSAWKJFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,7S,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-3-en-5-one
• IUPAC系统名: (5α,17β)-17-Hydroxy-17-methylandrost-1-en-3-one
• IUPAC传统名: (1S,2R,7S,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-3-en-5-one
• 别名: 17α-Methyl-17β-hydroxy-Δ1-5α-androsten-3-one; 17β-Hydroxy-17-methyl-5α-androst-1-en-3-one; 17β-Hydroxy-17α-methyl-5α-androst-1-en-3-one; SC 11195; Methyl 1-Testosterone; 17α-Methyl-17β-hydroxy-5α-androst-1-en-3-one; 17-Methyl-1-testosterone; Methyl-1-testosterone

登记号

• CAS号: 65-04-3
• PubChem SID: 162222654
• PubChem CID: 7092657
• Chemspider ID: 5442174
• 维基百科标题: Methyl-1-testosterone

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6896577
• LogD (pH = 7.4): 3.6896577
• Log P: 3.6896577
• 摩尔折射率: 89.3346 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

分子性质

理化性质

• 溶解度: Chloroform; DMSO; Methanol
• 外观: White Solid
• 熔点: 152-155°C

安全信息

• 保存条件: Controlled Substance, -20°C Freezer

详细说明

Toronto Research Chemicals - M326410

Methyl-1-Testosterone is a derivative of dihydrotestosterone. Methyl-1-Testosterone is a designer anabolic steroid that is on the world anti-doping agency’s (WADA) prohibited list.

参考文献

• Parr, M.K. et al.: Endocrinology, 152, 4718 (2011)
• Liu, Y. et al.: Drug Test. Anal., 3, 54 (2011)
• Jeon, B.W. et al.: Anal. Bioanal. Chem., 401, 1353 (2011)