3,20-bis-ethylenedioxy-5α,17α-dihydroxy-11β-(4-aminophenyl)-19-norpregn-9-ene | 244206-51-7

• 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: 3,20-bis-ethylenedioxy-5α,17α-dihydroxy-11β-(4-aminophenyl)-19-norpregn-9-ene
• 英文别名: (5'R,8'S,11'R,13'S,14'S,17'R)-11'-(4-aminophenyl)-13'-methyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
• CAS: 244206-51-7
• 化学式: C₃₀H₄₁NO₆
• 分子量: 511.659
• InChiKey: KWAGJNLZWGACRO-CNKYMMKVSA-N

物化性质

• 沸点：
  699.9±55.0 °C(Predicted)
• 密度：
  1.32±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.03
• 重原子数：
  37.0
• 可旋转键数：
  2.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.73
• 拓扑面积：
  103.4
• 氢给体数：
  3.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  3,20-bis-ethylenedioxy-5α,17α-dihydroxy-11β-(4-aminophenyl)-19-norpregn-9-ene 在 硫酸 、 potassium hydrogencarbonate 、 对甲苯磺酸 作用下， 以 甲醇 、 乙醇 、 二氯甲烷 为溶剂， 反应 20.5h， 生成 CDB-3963
  参考文献：
  名称：

  Synthesis of N-desmethyl derivatives of 17α-acetoxy-11β- (4-N,N-dimethylaminophenyl)-19-norpregna-4,9-diene-3,20-dione and mifepristone1 Substrates for the synthesis of radioligands

  摘要：

  The syntheses of N-desmethyl derivatives of CDB-2914 and the mono-N-desmethyl derivative of Mifepristone are described. We also describe the use of the mono-desmethyl derivatives as substrates for the synthesis of N-tritomethyl derivatives of CDB-2914 and Mifepristone with high specific activity (ca. 80 Ci/mmol), which serve as radioligands for radioimmunoassay. (C) 1999 Elsevier Science Inc. All rights reserved.

  DOI：

  10.1016/s0039-128x(98)00086-5
• 作为产物：
  描述：

  3,3,20,20-bis(ethylene-dioxy)-17α-hydroxy-19-norpregna-5(10),9(11)-diene 在 双氧水 、 氯化铵 、 magnesium 、 六氟丙酮 、 copper(l) chloride 作用下， 以 二氯甲烷 为溶剂， 生成 3,20-bis-ethylenedioxy-5α,17α-dihydroxy-11β-(4-aminophenyl)-19-norpregn-9-ene
  参考文献：
  名称：

  Synthesis of N-desmethyl derivatives of 17α-acetoxy-11β- (4-N,N-dimethylaminophenyl)-19-norpregna-4,9-diene-3,20-dione and mifepristone1 Substrates for the synthesis of radioligands

  摘要：

  The syntheses of N-desmethyl derivatives of CDB-2914 and the mono-N-desmethyl derivative of Mifepristone are described. We also describe the use of the mono-desmethyl derivatives as substrates for the synthesis of N-tritomethyl derivatives of CDB-2914 and Mifepristone with high specific activity (ca. 80 Ci/mmol), which serve as radioligands for radioimmunoassay. (C) 1999 Elsevier Science Inc. All rights reserved.

  DOI：

  10.1016/s0039-128x(98)00086-5