16-(3,4,5-trimethoxy-benzylidene)-3β-(4-methylpiperazinyl)-5α-androstan-17β-ol | 1312543-17-1

• 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: 16-(3,4,5-trimethoxy-benzylidene)-3β-(4-methylpiperazinyl)-5α-androstan-17β-ol
• CAS: 1312543-17-1
• 化学式: C₃₄H₅₂N₂O₄
• 分子量: 552.798
• InChiKey: RLSJYJWFLGVZNY-DWMJIKDRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.73
• 重原子数：
  40.0
• 可旋转键数：
  5.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.76
• 拓扑面积：
  54.4
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  16-(3,4,5-trimethoxy-benzylidene)-3β-(4-methylpiperazinyl)-5α-androstan-17β-ol 、 乙酸酐 在 4-二甲氨基吡啶 作用下， 以 二氯甲烷 为溶剂， 以92%的产率得到16-(3,4,5-trimethoxy-benzylidene)-3β-(4-methylpiperazinyl)-5α-androstan-17β-yl acetate
  参考文献：
  名称：

  Synthesis, characterization and biological evaluation of some 16E-arylidene androstane derivatives as potential anticancer agents

  摘要：

  A series of new 16E-arylidene androstane derivatives were synthesized and characterized. The new compounds were screened for their anticancer activities against the human cancer cell lines SW480, A549, HepG2 and HeLa in vitro using the MTT assay. The results of the in vitro study showed that a number of compounds have shown IC(50) values lower than 20 mu M against the four cancer cell lines. (C) 2011 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.steroids.2011.03.015
• 作为产物：
  描述：

  3,4,5-三甲氧基苯甲醛 在 sodium tetrahydroborate 、 Jones reagent 、 sodium cyanoborohydride 、 溶剂黄146 、 sodium hydroxide 作用下， 以 甲醇 、 丙酮 为溶剂， 反应 23.0h， 生成 16-(3,4,5-trimethoxy-benzylidene)-3β-(4-methylpiperazinyl)-5α-androstan-17β-ol
  参考文献：
  名称：

  Synthesis, characterization and biological evaluation of some 16E-arylidene androstane derivatives as potential anticancer agents

  摘要：

  A series of new 16E-arylidene androstane derivatives were synthesized and characterized. The new compounds were screened for their anticancer activities against the human cancer cell lines SW480, A549, HepG2 and HeLa in vitro using the MTT assay. The results of the in vitro study showed that a number of compounds have shown IC(50) values lower than 20 mu M against the four cancer cell lines. (C) 2011 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.steroids.2011.03.015