11β-(4-dimethylaminophenyl)-3,3-(2,2-dimethyl-trimethylene-1,3-dioxy)-17α-ethynyl-13α-methyl-gon-9-ene-5α,17β-diol | 96285-38-0

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• 英文名称: 11β-(4-dimethylaminophenyl)-3,3-(2,2-dimethyl-trimethylene-1,3-dioxy)-17α-ethynyl-13α-methyl-gon-9-ene-5α,17β-diol
• CAS: 96285-38-0
• 化学式: C₃₃H₄₅NO₄
• 分子量: 519.725
• InChiKey: CWSVCCAMCYJQBA-LQGAZOGYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.41
• 重原子数：
  38.0
• 可旋转键数：
  2.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.7
• 拓扑面积：
  62.16
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  11β-(4-dimethylaminophenyl)-3,3-(2,2-dimethyl-trimethylene-1,3-dioxy)-17α-ethynyl-13α-methyl-gon-9-ene-5α,17β-diol 以 溶剂黄146 为溶剂， 反应 0.5h， 以79%的产率得到11β-(4-dimethylaminophenyl)-17α-ethynyl-17β-hydroxy-13α-methyl-gona-4,9-dien-3-one
  参考文献：
  名称：

  New steroids with antiprogestational and antiglucocorticoid activities

  摘要：

  A number of 11-substituted 19-norsteroids with inverse configuration at C-13 were synthesized. 11 beta-Aryl compounds in this series were found to possess antiprogestational and antiglucocorticoid activities.

  DOI：

  10.1016/s0039-128x(84)80027-6
• 作为产物：
  描述：

  11β-[4-(dimethylamino)phenyl]-5-hydroxy-5α-estr-9-ene-3,17-dione cyclic 3-(2,2-dimethyl-1,3-propanediyl acetal) 在 正丁基锂 作用下， 以 四氢呋喃 、 1,4-二氧六环 为溶剂， 反应 3.58h， 生成 11β-(4-dimethylaminophenyl)-3,3-(2,2-dimethyl-trimethylene-1,3-dioxy)-17α-ethynyl-13α-methyl-gon-9-ene-5α,17β-diol
  参考文献：
  名称：

  New steroids with antiprogestational and antiglucocorticoid activities

  摘要：

  A number of 11-substituted 19-norsteroids with inverse configuration at C-13 were synthesized. 11 beta-Aryl compounds in this series were found to possess antiprogestational and antiglucocorticoid activities.

  DOI：

  10.1016/s0039-128x(84)80027-6