[(3S,7R,8S,9S,10R,13R,14S,17R)-7-cyano-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate | 189624-76-8

• 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: [(3S,7R,8S,9S,10R,13R,14S,17R)-7-cyano-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
• CAS: 189624-76-8
• 化学式: C₃₅H₄₉NO₂
• 分子量: 515.78
• InChiKey: MCJYLNPFFCTCLU-VTOYEVCMSA-N

物化性质

• 沸点：
  612.8±55.0 °C(Predicted)
• 密度：
  1.07±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  10.2
• 重原子数：
  38
• 可旋转键数：
  8
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  50.1
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  [(3S,7R,8S,9S,10R,13R,14S,17R)-7-cyano-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate 在 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 为溶剂， 以79%的产率得到7-β-aminomethylcholesterol
  参考文献：
  名称：

  Synthesis of Aminocholesterol Derivatives with Antibiotic Properties

  摘要：

  We report here a new family of antibiotic with fungicidal and antibacterial activity. The syntheses of five 7-amino and 7-aminoalkylcholesterol derivatives are described.

  DOI：

  10.1080/00397919708006797
• 作为产物：
  描述：

  7α-bromocholest-5-en-3β-ol benzoate 、 氰化四丁基铵 以 二氯甲烷 为溶剂， 反应 12.0h， 生成 [(3S,7S,8S,9S,10R,13R,14S,17R)-7-cyano-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate 、 [(3S,7R,8S,9S,10R,13R,14S,17R)-7-cyano-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
  参考文献：
  名称：

  Synthesis of Aminocholesterol Derivatives with Antibiotic Properties

  摘要：

  We report here a new family of antibiotic with fungicidal and antibacterial activity. The syntheses of five 7-amino and 7-aminoalkylcholesterol derivatives are described.

  DOI：

  10.1080/00397919708006797

文献信息

• Synthesis of Aminocholesterol Derivatives with Antibiotic Properties
  作者：L. Elkihel、J. Bourass、M. Dherbomez、Y. Letourneux

  DOI：10.1080/00397919708006797

  日期：1997.6

  We report here a new family of antibiotic with fungicidal and antibacterial activity. The syntheses of five 7-amino and 7-aminoalkylcholesterol derivatives are described.