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

• ChemBase编号: 162688
• 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-KZYORJDKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10R,11S,14R,15S)-14-hydroxy-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-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-one
• 别名: (17α)-17-Hydroxyandrosta-1,4-dien-3-one; 17α-Hydroxyandrosta-1,4-dien-3-one; Epiboldenone; α-Boldenone; 17α-Boldenone

登记号

• CAS号: 27833-18-7
• PubChem SID: 162256823
• PubChem CID: 11875853

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

详细说明

Toronto Research Chemicals - B675105

17α-Boldenone is the 17α-epimer and metabolite of the anabolic steroid Boldenone (B675100).

参考文献

• Van Puymbroeck, M. et al.: Analyst, 123, 2681 (1998)
• Ferretti, G. et al.: Ana;. Chim. Acta, 589, 269 (1998)