(6S,7S,8R,9S,13S,14S,17S)-2,4,7-Tribromo-6-ethoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol | 135643-42-4

• 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: (6S,7S,8R,9S,13S,14S,17S)-2,4,7-Tribromo-6-ethoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
• CAS: 135643-42-4
• 化学式: C₂₀H₂₅Br₃O₃
• 分子量: 553.129
• InChiKey: OQWZGJWWPYATHQ-MEIDUKAQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.04
• 重原子数：
  26.0
• 可旋转键数：
  2.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.7
• 拓扑面积：
  49.69
• 氢给体数：
  2.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  乙酸酐 、 (6S,7S,8R,9S,13S,14S,17S)-2,4,7-Tribromo-6-ethoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol 在 吡啶 作用下， 生成 2,4,7α-tribromo-6β-ethoxyestra-1,3,5(10)-triene-3,17β-diol diacetate
  参考文献：
  名称：

  The preparation of 2,4-dibromoestra- 1,3,5(10),6-tetraene-3,17 β-diol diacetate

  摘要：

  [2,4,6,7-H-3(4)]Estradiol is used for the quantitative determination of estradiol receptors. The synthesis of 2,4-dibromoestra-1,3,5(10),6-tetraene-3,17-beta-diol 3,17-diacetate, the convenient precursor of [2,4,6,7-H-3(4)]estradiol, is described. 6-Alkoxy compounds were also prepared and investigated.

  DOI：

  10.1016/0039-128x(91)90072-4
• 作为产物：
  描述：

  乙醇 、 雌甾-1,3,5(10),6-四烯-3,17-二醇 在 N-溴代丁二酰亚胺(NBS) 作用下， 反应 72.0h， 生成 (6S,7S,8R,9S,13S,14S,17S)-2,4,7-Tribromo-6-ethoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
  参考文献：
  名称：

  The preparation of 2,4-dibromoestra- 1,3,5(10),6-tetraene-3,17 β-diol diacetate

  摘要：

  [2,4,6,7-H-3(4)]Estradiol is used for the quantitative determination of estradiol receptors. The synthesis of 2,4-dibromoestra-1,3,5(10),6-tetraene-3,17-beta-diol 3,17-diacetate, the convenient precursor of [2,4,6,7-H-3(4)]estradiol, is described. 6-Alkoxy compounds were also prepared and investigated.

  DOI：

  10.1016/0039-128x(91)90072-4