3β-hydroxy-16α,17α-cyclohexanopregn-4-ene-6,20-dione | 488704-10-5

• 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: 3β-hydroxy-16α,17α-cyclohexanopregn-4-ene-6,20-dione
• 英文别名: 3β-hydroxy-16α,17α-cyclohexanopregn-4-en-6,20-dione
• CAS: 488704-10-5
• 化学式: C₂₅H₃₆O₃
• 分子量: 384.559
• InChiKey: RTIFWHSMGFQPOU-GUWDNJPNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.86
• 重原子数：
  28.0
• 可旋转键数：
  1.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.84
• 拓扑面积：
  54.37
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  O-(3-ethoxycarbonylpropyl)hydroxylamine hydrochloride 、 3β-hydroxy-16α,17α-cyclohexanopregn-4-ene-6,20-dione 在 吡啶 作用下， 以 乙醇 为溶剂， 反应 7.0h， 以0.093 g的产率得到4-[(2S,4aR,4bS,6aS,6bS,10aR,11aS,11bR)-6b-Acetyl-2-hydroxy-4a,6a-dimethyl-2,3,4,4a,4b,5,6,6a,6b,7,8,9,10,10a,11,11a,11b,12-octadecahydro-indeno[2,1-a]phenanthren-(13E)-ylideneaminooxy]-butyric acid ethyl ester
  参考文献：
  名称：

  摘要：

  6(E)- and 6(Z)-(3-Ethoxycarbonylpropyl)- and -(3-carboxypropyl)oximes of 16alpha, 17alpha-cyclohexanopregn-4-ene-3,6,20-trione were synthesized. The reactions of these ester ligands with pentarane-binding proteins of the uterine cytosol and blood serum were studied; the latter exhibits a higher affinity. The preferred binding of the oxime (E)-isomer relative to the (Z)-isomer was noted.

  DOI：

  10.1023/a:1015836722320
• 作为产物：
  描述：

  3β-acetoxy-16α,17α-cyclohexanopregn-4-ene-6,20-dione 在 氢氧化钾 作用下， 以 甲醇 、 水 为溶剂， 反应 0.75h， 以100%的产率得到3β-hydroxy-16α,17α-cyclohexanopregn-4-ene-6,20-dione
  参考文献：
  名称：

  摘要：

  6(E)- and 6(Z)-(3-Ethoxycarbonylpropyl)- and -(3-carboxypropyl)oximes of 16alpha, 17alpha-cyclohexanopregn-4-ene-3,6,20-trione were synthesized. The reactions of these ester ligands with pentarane-binding proteins of the uterine cytosol and blood serum were studied; the latter exhibits a higher affinity. The preferred binding of the oxime (E)-isomer relative to the (Z)-isomer was noted.

  DOI：

  10.1023/a:1015836722320