(1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyl(13,13,14-2H3)tetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-one

• ChemBase编号: 162687
• 分子式: C19H26O2
• 平均质量: 286.40854
• 单一同位素质量: 286.19328007
• SMILES: C1=C[C@]2(C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C
• Canonical SMILES: O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)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/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
• InChIKey: RSIHSRDYCUFFLA-DYKIIFRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyl(13,13,14-^2H₃)tetracyclo[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,14S,15S)-14-hydroxy-2,15-dimethyl(13,13,14-^2H₃)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-one
• 别名: (17β)-17-Hydroxy-androsta-1,4-dien-3-one-d3; 1-Testosterone-d3; β-Boldenone-d3; 1,2-Dehydrotestosterone-d3; 1,2-Didehydrotestosterone-d3; 1,4-Androstadien-17β-ol-3-one-d3; 1-Dehydrotestosterone-d3; 17β-Boldenone-d3; Boldenone-d3

登记号

• PubChem SID: 162256822
• PubChem CID: 71314187

理论计算性质

• Acid pKa: 18.86361
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3632467
• LogD (pH = 7.4): 3.3632467
• Log P: 3.3632467
• 摩尔折射率: 85.5231 cm^3
• 极化性: 33.02064 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
• 外观: Crystalline Solid
• 熔点: 164-166°C

详细说明

Toronto Research Chemicals - B675102

Labelled Boldenone, an anabolic steroid. Controlled substance.

参考文献

• Watanabe, K., et al.: J. Appl. Bacteriol., 62, 151 (1987)
• Liu, W., et al.: J. Ind. Microbiol., 13, 167 (1987)
• Barthakur, S., et al.: J. Basic Microbiol., 36, 383 (1987)
• Grinenko, G., et al.: Pharmaceut. Chem. J., 36, 510 (1987)
• de Brabander, H., et al