(1S,2R,10R,11S,15S)-2-(2H3)methyl-15-methyltetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,14-dione

• ChemBase编号: 160633
• 分子式: C19H26O2
• 平均质量: 286.40854
• 单一同位素质量: 286.19328007
• SMILES: C1CC(=O)C=C2[C@]1([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)(C(=O)CC2)C)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C
• InChI: InChI=1S/C19H26O2/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/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
• InChIKey: AEMFNILZOJDQLW-QAGGRKNESA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10R,11S,15S)-2-(^2H₃)methyl-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-5,14-dione
• IUPAC传统名: (1S,2R,10R,11S,15S)-2-(^2H₃)methyl-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-5,14-dione
• 别名: 4-Androstene-3,17-dione-19-d3; 17-Ketotestosterone-19-d3; 3,17-Dioxoandrost-4-ene-19-d3; Fecundin-19-d3; NSC 9563-19-d3; SKF 2170-19-d3; Androstenedione-d3

登记号

• CAS号: 71995-66-9
• PubChem SID: 162254768
• PubChem CID: 49849556

理论计算性质

• Acid pKa: 19.028997
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.928951
• LogD (pH = 7.4): 3.928951
• Log P: 3.928951
• 摩尔折射率: 83.6075 cm^3
• 极化性: 32.712193 Å^3
• 极化表面积: 34.14 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: Acetone; Dichloromethane
• 外观: Dark-Yellow Solid
• 熔点: 171-173°C

安全信息

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

详细说明

Toronto Research Chemicals - A637552

Labelled Testosterone precursor and metabolite with androgenic activity. Controlled substance (anabolic sterid).

参考文献

• King, D.S., et al.: J. Am. Med. Assoc., 281, 2020 (1996)
• Walker, V.R., et al.: Anal. Biopchem., 234, 194 (1996)