17α-ethynyl-9,11α-dihydro-5,17β-dihydroxy-6'H-benzo[10,9,11]-5α-estrane-3,17-dione cyclic 2,2-dimethyl-1,3-propanediyl acetal | 159921-32-1

• 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: 17α-ethynyl-9,11α-dihydro-5,17β-dihydroxy-6'H-benzo[10,9,11]-5α-estrane-3,17-dione cyclic 2,2-dimethyl-1,3-propanediyl acetal
• CAS: 159921-32-1
• 化学式: C₂₈H₄₀O₄
• 分子量: 440.623
• InChiKey: GANBFQKTRVCGPR-JJXXTLHFSA-N

物化性质

• 沸点：
  566.2±50.0 °C(predicted)
• 密度：
  1.21±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.44
• 重原子数：
  32.0
• 可旋转键数：
  0.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.86
• 拓扑面积：
  58.92
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  17α-ethynyl-9,11α-dihydro-5,17β-dihydroxy-6'H-benzo[10,9,11]-5α-estrane-3,17-dione cyclic 2,2-dimethyl-1,3-propanediyl acetal 在 盐酸 作用下， 以 丙酮 为溶剂， 以77%的产率得到17α-ethynyl-9,11α-dihydro-17β-hydroxy-6'H-benzo[10,9,11]estr-4-en-3-one
  参考文献：
  名称：

  Synthesis and Biological Activity of 11,19-Bridged Progestins 11This paper is dedicated to Prof. R. Wiechert on the occasion of his 70th birthday.

  摘要：

  A synthetic approach to 11,19-bridged progestins is described. The key step in the synthesis is a 6-endo-trig radical cyclisation. The new progestins were rested for their biological activities in vitro and in vivo and compared to those of known progestins. (C) 1998 by Elsevier Science Inc.

  DOI：

  10.1016/s0039-128x(97)00161-x
• 作为产物：
  描述：

  19-(2-bromoethenyl)-5,17β-dihydroxy-5α-androst-9(11)-ene-3-one cyclic 2,2-dimethyl-1,3-propanediyl acetal 在 吡啶 、 chromium(VI) oxide 、 正丁基锂 、 偶氮二异丁腈 、 三正丁基氢锡 作用下， 以 二氯甲烷 、 甲苯 为溶剂， 反应 4.0h， 生成 17α-ethynyl-9,11α-dihydro-5,17β-dihydroxy-6'H-benzo[10,9,11]-5α-estrane-3,17-dione cyclic 2,2-dimethyl-1,3-propanediyl acetal
  参考文献：
  名称：

  Synthesis and Biological Activity of 11,19-Bridged Progestins 11This paper is dedicated to Prof. R. Wiechert on the occasion of his 70th birthday.

  摘要：

  A synthetic approach to 11,19-bridged progestins is described. The key step in the synthesis is a 6-endo-trig radical cyclisation. The new progestins were rested for their biological activities in vitro and in vivo and compared to those of known progestins. (C) 1998 by Elsevier Science Inc.

  DOI：

  10.1016/s0039-128x(97)00161-x