11β-(4-dimethylaminophenyl)-17α-hydroxy-13α-methyl-17β-(1-propynyl)-gona-4,9-dien-3-one | 96346-56-4

• 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: 11β-(4-dimethylaminophenyl)-17α-hydroxy-13α-methyl-17β-(1-propynyl)-gona-4,9-dien-3-one
• 英文别名: 11β-(4-dimethylaminophenyl)-17α-hydroxy-13α-methyl-17β-propynyl-4,9-gonadien-3-one；(8S,11R,13R,14S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• CAS: 96346-56-4
• 化学式: C₂₉H₃₅NO₂
• 分子量: 429.602
• InChiKey: VKHAHZOOUSRJNA-YOUGDJEHSA-N

物化性质

• 沸点：
  628.6±55.0 °C(Predicted)
• 密度：
  1.18±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  32
• 可旋转键数：
  3
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  40.5
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  11β-[4-(dimethylamino)phenyl]-5-hydroxy-5α-estr-9-ene-3,17-dione cyclic 3-(2,2-dimethyl-1,3-propanediyl acetal) 在 正丁基锂 作用下， 以 四氢呋喃 、 1,4-二氧六环 为溶剂， 反应 0.58h， 生成 11β-(4-dimethylaminophenyl)-17α-hydroxy-13α-methyl-17β-(1-propynyl)-gona-4,9-dien-3-one
  参考文献：
  名称：

  New steroids with antiprogestational and antiglucocorticoid activities

  摘要：

  A number of 11-substituted 19-norsteroids with inverse configuration at C-13 were synthesized. 11 beta-Aryl compounds in this series were found to possess antiprogestational and antiglucocorticoid activities.

  DOI：

  10.1016/s0039-128x(84)80027-6

文献信息

• US4780461A
  申请人：——

  公开号：US4780461A

  公开（公告）日：1988-10-25
• New steroids with antiprogestational and antiglucocorticoid activities
  作者：Günter Neef、Sybille Beier、Walter Elger、David Henderson、Rudolf Wiechert

  DOI：10.1016/s0039-128x(84)80027-6

  日期：1984.10

  A number of 11-substituted 19-norsteroids with inverse configuration at C-13 were synthesized. 11 beta-Aryl compounds in this series were found to possess antiprogestational and antiglucocorticoid activities.