(1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,8-dione

• ChemBase编号: 160635
• 分子式: C19H26O3
• 平均质量: 302.40794
• 单一同位素质量: 302.18819469
• SMILES: C1C(=O)C=C2[C@](C1)([C@@H]1[C@@H](CC2=O)[C@H]2[C@](CC1)([C@H](CC2)O)C)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C
• InChI: InChI=1S/C19H26O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,17,22H,3-8,10H2,1-2H3/t12-,13-,14-,17-,18+,19-/m0/s1
• InChIKey: HRCFICFHZXGNIJ-WERNOVKHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-5,8-dione
• IUPAC传统名: (1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-5,8-dione
• 别名: (17β)-17-Hydroxyandrost-4-ene-3,6-dione; 17β-Hydroxyandrost-4-ene-3,6-dione; 4-Androsten-17β-ol-3,6-dione

登记号

• CAS号: 570-94-5
• PubChem SID: 162254770
• PubChem CID: 14189455

理论计算性质

• Acid pKa: 19.377699
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.69814
• LogD (pH = 7.4): 2.69814
• Log P: 2.69814
• 摩尔折射率: 85.123 cm^3
• 极化性: 33.33251 Å^3
• 极化表面积: 54.37 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 - A637620

4-Androsten-17β-ol-3,6-dione is a metabolite of Hydroxytestosterone (H956750).

参考文献

• Wehrberger, K.: Abhand. Deutsch. Akad. Wissensch. Berlin Klasse Med., 3, 161 (1968)
• Eriksson, C.G. et al.: J. Steroid Biochem., 22, 649 (1968)