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

• ChemBase编号: 170248
• 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](C[C@@H]2O)[C@H]2[C@](CC1)(C(=O)CC2)C)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)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/h9,12-14,16,21H,3-8,10H2,1-2H3/t12-,13-,14-,16-,18+,19-/m0/s1
• InChIKey: WVAMBAWFDOYFOD-BMSLSITRSA-N

名称和登记号

名称

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

登记号

• CAS号: 24704-84-5
• PubChem SID: 164226158
• PubChem CID: 13833941

理论计算性质

• Acid pKa: 14.545754
• 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 - H828150

A metabolite of Androstenedione (A637550).

参考文献

• Gazdar, A., et al.: Cancer Res., 50, 5488 (1990)
• Levesque, J., et al.: Steroids, 70, 305 (1990)
• Lootens, L., et al.: Drug Metab. Dispos., 37, 2367 (1990)