Acetic acid (8R,9S,10S,13S,14S,17S)-13-methyl-3-oxo-10-vinyl-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl ester | 5800-11-3

• 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: Acetic acid (8R,9S,10S,13S,14S,17S)-13-methyl-3-oxo-10-vinyl-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl ester
• CAS: 5800-11-3
• 化学式: C₂₂H₃₀O₃
• 分子量: 342.478
• InChiKey: VNNMCLRIRBIEDW-WLNPFYQQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.62
• 重原子数：
  25.0
• 可旋转键数：
  2.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.73
• 拓扑面积：
  43.37
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  Acetic acid (8R,9S,10S,13S,14S,17S)-13-methyl-3-oxo-10-vinyl-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl ester 在 溶剂黄146 、 三氯氧磷 作用下， 以50%的产率得到
  参考文献：
  名称：

  Androstene-3,5-dienes as ER-β selective SERMs

  摘要：

  A series of androstene-3,5-diene derivatives were prepared. Despite lacking the C-3 hydroxyl previously believed necessary for ER activity, some of the analogs retained surprising affinity for ER-beta. For example, diene 4 retained excellent selectivity and potency as an ER-beta agonist and was more selective for ER-beta over the androgen receptor (AR). (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.09.001
• 作为产物：
  描述：

  Acetic acid (3S,8R,9S,10S,13S,14S,17S)-3-hydroxy-13-methyl-10-vinyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl ester 在 铬酸 作用下， 生成 Acetic acid (8R,9S,10S,13S,14S,17S)-13-methyl-3-oxo-10-vinyl-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl ester
  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