(1S,10R,11S,15S)-5-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-one

• ChemBase编号: 53513
• 分子式: C19H24O2
• 平均质量: 284.39266
• 单一同位素质量: 284.17763001
• SMILES: [C@@]12([C@H]([C@H]3[C@@H](c4c(CC3)cc(cc4)OC)CC2)CCC1=O)C
• Canonical SMILES: COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C
• InChI: InChI=1S/C19H24O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3/t15-,16-,17+,19+/m1/s1
• InChIKey: BCWWDWHFBMPLFQ-VXNCWWDNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,10R,11S,15S)-5-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-one; (1S,10R,11S,15S)-5-methoxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-14-one
• IUPAC传统名: (1S,10R,11S,15S)-5-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-one; (1S,10R,11S,15S)-5-methoxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-14-one
• 别名: 3-Methoxyestra-1,3,5(10)-trien-17-one; 3-Methoxy-1,3,5(10)-estratrien-17-one; Estrone 3-methyl ether; 3-Methoxy-estra-1,3,5(10)-trien-17-one; (+)-Estrone 3-Methyl Ether; 3-Methoxyestrone; 3-O-Methylestrone; Estrone 3-Methyl Ether; Estrone O-Methyl Ether; NSC 88911; Oestrone Methyl Ether; 3-O-Methyl Estrone

登记号

• CAS号: 1624-62-0
• EC号: 216-613-3
• MDL号: MFCD00046228
• PubChem SID: 162058276; 24894703
• PubChem CID: 92895

理论计算性质

• Acid pKa: 19.957535
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.454923
• LogD (pH = 7.4): 4.454923
• Log P: 4.454923
• 摩尔折射率: 83.5647 cm^3
• 极化性: 32.677734 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Dark Tan Solid
• 熔点: 165-168°C

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22-40
• 安全公开号: 22-36
• TSCA收录: false
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Warning
• GHS危险声明: H302-H312-H332-H351
• GHS警示性声明: P280
• 个人保护装置: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

产品相关信息

• 纯度: ≥97% (HPLC)

详细说明

Toronto Research Chemicals - M304710

An estrogenic hormone.

参考文献

• Saxena, H., et al.: Steroids, 72, 892 (2007)
• Fu, H., et al.: Environ. Sci. Technol., 41, 5869 (2007)
• Bellavance, E., et al.: J. Med. Chem., 52, 7488 (2007)