(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one | 96772-65-5

• 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: (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• CAS: 96772-65-5
• 化学式: C₃₄H₅₀OS
• 分子量: 506.836
• InChiKey: JYKGONWYHCILGX-WADYSFIGSA-N

物化性质

• 沸点：
  593.9±29.0 °C(Predicted)
• 密度：
  1.05±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  10.5
• 重原子数：
  36
• 可旋转键数：
  8
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.74
• 拓扑面积：
  42.4
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 在 镍 正丁基锂 、 高氯酸 、 jones reagent 、 Jones'reagent 、 氨 、 lithium 作用下， 以 四氢呋喃 、 乙醚 、 正己烷 、 水 、 丙酮 为溶剂， 反应 4.83h， 生成 3β-carboxy-4α-methyl-5α-cholestane
  参考文献：
  名称：

  Characterisation of novel 3-carboxyalkyl-steranes occurring in geological samples

  摘要：

  Three novel series of 3-carboxyalkyl-steranes have been identified by synthesis in sediments from an evaporitic basin. These compounds may derive from precursor steroids bearing a polyfunctionalised side-chain at C-3, yet unknown in living organisms. Geochemical data suggest a microalgal or a bacterial origin.

  DOI：

  10.1016/s0040-4020(01)89396-0
• 作为产物：
  描述：

  聚合甲醛 、 4-胆甾烯-3-酮 、 苯硫酚 在 三乙醇胺 作用下， 以 水 为溶剂， 反应 30.0h， 以30%的产率得到(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
  参考文献：
  名称：

  Characterisation of novel 3-carboxyalkyl-steranes occurring in geological samples

  摘要：

  Three novel series of 3-carboxyalkyl-steranes have been identified by synthesis in sediments from an evaporitic basin. These compounds may derive from precursor steroids bearing a polyfunctionalised side-chain at C-3, yet unknown in living organisms. Geochemical data suggest a microalgal or a bacterial origin.

  DOI：

  10.1016/s0040-4020(01)89396-0

文献信息

• Characterisation of novel 3-carboxyalkyl-steranes occurring in geological samples
  作者：Philippe Schaeffer、Fabienne Fache-Dany、Sylvie Trifilieff、Jean M. Trendel、Pierre Albrecht(rk)

  DOI：10.1016/s0040-4020(01)89396-0

  日期：1994.1

  Three novel series of 3-carboxyalkyl-steranes have been identified by synthesis in sediments from an evaporitic basin. These compounds may derive from precursor steroids bearing a polyfunctionalised side-chain at C-3, yet unknown in living organisms. Geochemical data suggest a microalgal or a bacterial origin.