3,3-(2,2-dimethyl-trimethylene-1,3-dioxy)-17α-ethynyl-13α-methyl-11β-vinyl-gon-9-ene-5α,17β-diol | 99591-06-7

• 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: 3,3-(2,2-dimethyl-trimethylene-1,3-dioxy)-17α-ethynyl-13α-methyl-11β-vinyl-gon-9-ene-5α,17β-diol
• 英文别名: (5'R,8'S,11'R,13'R,14'S,17'R)-11'-ethenyl-17'-ethynyl-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
• CAS: 99591-06-7
• 化学式: C₂₇H₃₈O₄
• 分子量: 426.596
• InChiKey: HSXRIZOYSYNYTM-BAABOBQASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.36
• 重原子数：
  31.0
• 可旋转键数：
  1.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.78
• 拓扑面积：
  58.92
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  3,3-(2,2-dimethyl-trimethylene-1,3-dioxy)-17α-ethynyl-13α-methyl-11β-vinyl-gon-9-ene-5α,17β-diol 以 溶剂黄146 为溶剂， 反应 0.5h， 以82.5%的产率得到17α-ethynyl-17β-hydroxy-13α-methyl-11β-vinyl-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：

  3,3-(2,2-dimethyl-trimethylene-1,3-dioxy)-11β-vinyl-estr-9-ene-5α,17β-diol 在 正丁基锂 、 aluminum isopropoxide 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 环己酮 、 甲苯 为溶剂， 反应 7.58h， 生成 3,3-(2,2-dimethyl-trimethylene-1,3-dioxy)-17α-ethynyl-13α-methyl-11β-vinyl-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

文献信息

• NEEF, G.;VIERHUFE, H.;SAUER, G.;WIECHERT, R.
  作者：NEEF, G.、VIERHUFE, H.、SAUER, G.、WIECHERT, R.

  DOI：——

  日期：——