(1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-triene-8,14-dione

• ChemBase编号: 130633
• 分子式: C18H20O3
• 平均质量: 284.3496
• 单一同位素质量: 284.1412445
• SMILES: C[C@]12CC[C@@H]3c4ccc(cc4C(=O)C[C@H]3[C@@H]1CCC2=O)O
• Canonical SMILES: Oc1ccc2c(c1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C
• InChI: InChI=1S/C18H20O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15,19H,4-7,9H2,1H3/t12-,13-,15+,18+/m1/s1
• InChIKey: JOVYPIGRPWIXHQ-ONUSSAAZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-triene-8,14-dione
• IUPAC传统名: (1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-triene-8,14-dione
• 别名: 1,3,5(10)-雌甾三烯-3-醇-6,17-二酮; 6-酮雌酮; 6-Ketoestrone; 3-Hydroxyestra-1,3,5(10)-triene-6,17-dione; 6-Ketoestrone; 6-Oxoestrone; 6-Keto Estrone

登记号

• CAS号: 1476-34-2
• MDL号: MFCD00056399
• PubChem SID: 24896247; 162224911
• PubChem CID: 12985714

理论计算性质

• Acid pKa: 8.882314
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1644747
• LogD (pH = 7.4): 3.1506715
• Log P: 3.1646538
• 摩尔折射率: 79.8689 cm^3
• 极化性: 30.96599 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

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

药理学性质

• 相关基因信息: human ... HSD17B1(3292), HSD17B2(3294)

产品相关信息

• 纯度: ≥98%

详细说明

Toronto Research Chemicals - K188785

The oxidative metabolite of 17β-Estradiol (E887995) and Estrone (E889050) formed by 15 selectively expressed human cytochrome p450 isoforms.

参考文献

• Grose, K., et al.: Chem. Res. Toxicol., 5, 188 (1992)
• Chang, Y., et al.: Biochem. Pharmacol., 58, 825 (1992)
• Hong, C., et al.: Carcinogenesis, 23, 1297 (1992)