[(1S,2R,10R,11S,14R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]oxidanesulfonic acid

• ChemBase编号: 162690
• 分子式: C19H26O5S
• 平均质量: 366.47174
• 单一同位素质量: 366.15009493
• SMILES: C1=C[C@]2(C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@H]2OS(=O)(=O)O)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]2OS(=O)(=O)O)C)C
• InChI: InChI=1S/C19H26O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h7,9,11,14-17H,3-6,8,10H2,1-2H3,(H,21,22,23)/t14-,15-,16-,17+,18-,19-/m0/s1
• InChIKey: GSLOLTKGVZFNKZ-KZYORJDKSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,2R,10R,11S,14R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]oxidanesulfonic acid
• IUPAC传统名: [(1S,2R,10R,11S,14R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]oxidanesulfonic acid
• 别名: (17β))-17-(Sulfooxy)-androsta-1,4-dien-3-one; 1-Dehydrotestosterone Sulfate; Boldenone 17-Sulfate

登记号

• CAS号: 87331-43-9
• PubChem SID: 162256825
• PubChem CID: 71314189

理论计算性质

• Acid pKa: -1.2478459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0418521
• LogD (pH = 7.4): 1.041834
• Log P: 3.4182324
• 摩尔折射率: 95.5149 cm^3
• 极化性: 37.748737 Å^3
• 极化表面积: 80.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B675110

The major metabolite of Boldenone, an anabolic steroid.

参考文献

• Fotsis, T., et al.: J. Steroid Biochem., 28, 203 (1987)
• Song, Y., et al.: Arch. Pharm. Res., 23, 599 (1987)
• Buiarelli, F., et al.: Anal. Chim. Acta, 526, 113 (1987)
• Poelmans, S., et al.: Food Addit. Contam., 22, 808 (1987)