(4aS,4bR,10bS,12aS)-3-[1-Diethylamino-meth-(E)-ylidene]-8-methoxy-12a-methyl-3,4,4a,4b,5,6,10b,11,12,12a-decahydro-1-oxa-chrysen-2-one | 95255-38-2

• 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: (4aS,4bR,10bS,12aS)-3-[1-Diethylamino-meth-(E)-ylidene]-8-methoxy-12a-methyl-3,4,4a,4b,5,6,10b,11,12,12a-decahydro-1-oxa-chrysen-2-one
• CAS: 95255-38-2
• 化学式: C₂₄H₃₃NO₃
• 分子量: 383.531
• InChiKey: DWFJYMVGOBRFJX-HXJRLVLWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.68
• 重原子数：
  28.0
• 可旋转键数：
  4.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  38.77
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  (4aS,4bR,10bS,12aS)-3-[1-Diethylamino-meth-(E)-ylidene]-8-methoxy-12a-methyl-3,4,4a,4b,5,6,10b,11,12,12a-decahydro-1-oxa-chrysen-2-one 在 platinum(IV) oxide 氢气 作用下， 以 溶剂黄146 为溶剂， 生成 (4aS,4bR,10bS,12aS)-3-Diethylaminomethyl-8-methoxy-12a-methyl-3,4,4a,4b,5,6,10b,11,12,12a-decahydro-1-oxa-chrysen-2-one
  参考文献：
  名称：

  Synthesis and cytotoxic activity of estrogen α-methylene-δ-lactones

  摘要：

  Several estrogen derivatives containing the alpha-methylene-delta-lactone group as part of the D-ring were prepared as anti-tumor agents. The compounds were highly toxic towards HeLa S3 cells grown in culture.

  DOI：

  10.1016/0039-128x(84)90046-1
• 作为产物：
  描述：

  3-methoxy-17a-oxa-D-homo-estra-1,3,5(10)-trien-17-one 在 potassium hydride 作用下， 以 1,4-二氧六环 、 苯 为溶剂， 生成 (4aS,4bR,10bS,12aS)-3-[1-Diethylamino-meth-(E)-ylidene]-8-methoxy-12a-methyl-3,4,4a,4b,5,6,10b,11,12,12a-decahydro-1-oxa-chrysen-2-one
  参考文献：
  名称：

  Synthesis and cytotoxic activity of estrogen α-methylene-δ-lactones

  摘要：

  Several estrogen derivatives containing the alpha-methylene-delta-lactone group as part of the D-ring were prepared as anti-tumor agents. The compounds were highly toxic towards HeLa S3 cells grown in culture.

  DOI：

  10.1016/0039-128x(84)90046-1