methyl 2-[(1R,3aS,4S,7aS)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-1-yl]propanoate | 103596-05-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: methyl 2-[(1R,3aS,4S,7aS)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-1-yl]propanoate
• 英文别名: Methyl 3-hydroxy-9-oxo-9,10-seco-23,24-dinor-1,3,5(10)-cholatrien-22-oate
• CAS: 103596-05-0
• 化学式: C₂₃H₃₂O₄
• 分子量: 372.505
• InChiKey: FQTXLEJDKGILIT-DIGRVTCESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.45
• 重原子数：
  27.0
• 可旋转键数：
  5.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  63.6
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  豆甾醇 反应 168.0h， 生成 methyl 2-[(1R,3aS,4S,7aS)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-1-yl]propanoate
  参考文献：
  名称：

  Isolation of methyl 3-hydroxy-9-oxo-9,10-seco-23,24-dinor-1,3,5(10)-cholatrienoate from a sterol bioconversion

  摘要：

  A mutant (UC9778) of M. fortuitum has been isolated which degrades cholesterol and plant sterols to mixtures of Ring A-phenolic compounds. The title compound was isolated by repeated chromatography, and its structure determined by spectroscopic methods.

  DOI：

  10.1016/0039-128x(85)90058-3