2,2'-(((3S,8R,9S,10S,13S,14S,17S)-13-methyl-10-(prop-1-yn-1-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diyl)bis(oxy))bis(tetrahydro-2H-pyran) | 903575-68-8

• 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: 2,2'-(((3S,8R,9S,10S,13S,14S,17S)-13-methyl-10-(prop-1-yn-1-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diyl)bis(oxy))bis(tetrahydro-2H-pyran)
• CAS: 903575-68-8
• 化学式: C₃₁H₄₆O₄
• 分子量: 482.704
• InChiKey: HTMQMIQMRLHOBJ-FPBXWVBPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.78
• 重原子数：
  35.0
• 可旋转键数：
  4.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.87
• 拓扑面积：
  36.92
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  2,2'-(((3S,8R,9S,10S,13S,14S,17S)-13-methyl-10-(prop-1-yn-1-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diyl)bis(oxy))bis(tetrahydro-2H-pyran) 在 4-甲基苯磺酸吡啶 作用下， 以 甲醇 为溶剂， 生成 (3S,8R,9S,10S,13S,14S,17S)-13-Methyl-10-prop-1-ynyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
  参考文献：
  名称：

  Androstenediol analogs as ER-β-selective SERMs

  摘要：

  A series of 19-substituted androstenediol derivatives was prepared. Some of the novel analogs were surprisingly potent and selective ligands for ER-beta. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.11.014
• 作为产物：
  描述：

  5-androstene-3β-17β-diol-19-one 3,17-diacetate 在 正丁基锂 、 4-甲基苯磺酸吡啶 作用下， 生成 2,2'-(((3S,8R,9S,10S,13S,14S,17S)-13-methyl-10-(prop-1-yn-1-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diyl)bis(oxy))bis(tetrahydro-2H-pyran)
  参考文献：
  名称：

  Androstenediol analogs as ER-β-selective SERMs

  摘要：

  A series of 19-substituted androstenediol derivatives was prepared. Some of the novel analogs were surprisingly potent and selective ligands for ER-beta. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.11.014