(1S,2R,10R,11S,14R,15S)-14-hydroxy-14-(2H3)methyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-one

• ChemBase编号: 172725
• 分子式: C20H28O2
• 平均质量: 300.43512
• 单一同位素质量: 300.20893014
• SMILES: C1=C[C@]2(C(=CC1=O)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(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@]2(C)O)C)C
• InChI: InChI=1S/C20H28O2/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/h6,9,12,15-17,22H,4-5,7-8,10-11H2,1-3H3/t15-,16+,17+,18+,19+,20-/m1/s1
• InChIKey: XWALNWXLMVGSFR-MPRNQXESSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10R,11S,14R,15S)-14-hydroxy-14-(^2H₃)methyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-one
• IUPAC传统名: (1S,2R,10R,11S,14R,15S)-14-hydroxy-14-(^2H₃)methyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-one
• 别名: (17β)-17-Hydroxy-17-methylandrosta-1,4-dien-3-one; 1,2-Dehydro-17-methyltestosterone-d3; 1,4-Androstadien-17α-methyl-17β-ol-3-one-d3; Abirol-d3; Anabolin-d3; Danabol-d3; Dianabol-d3; Metandienone-d3; Methandon-d3; Methandrolone-d3; Naposim-d3; Nerobol-d3; Sterolon-d3; Methandrostenolone-d3

登记号

• CAS号: 869287-60-5
• PubChem SID: 164228635
• PubChem CID: 71749993

理论计算性质

• Acid pKa: 18.863474
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6438231
• LogD (pH = 7.4): 3.6438234
• Log P: 3.6438234
• 摩尔折射率: 90.1613 cm^3
• 极化性: 34.86451 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; Methanol
• 外观: White Solid
• 熔点: 160-162°C

安全信息

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

详细说明

Toronto Research Chemicals - M226002

Anabolic steroid. Androgen.Controlled substance.

参考文献

• Schanzer, W., et al.: Clin. Chem., 42, 1001 (1996)
• Kicman, A., et al.: Br. J. Pharmacol., 154, 502 (1996)
• Fragkaki, A., et al.: Steroids, 74, 172 (1996)