9-fluoro-2,3-dihydro-β,δ-dihydroxy-3-(1-methylethyl)-2-oxo-3<(phenylamino)carbonyl>-1H-dibenzindole-1-heptanoic acid hemicalcium salt

• 分子结构分类: 有机化合物 - 苯类化合物 - 菲及其衍生物
• 英文名称: 9-fluoro-2,3-dihydro-β,δ-dihydroxy-3-(1-methylethyl)-2-oxo-3<(phenylamino)carbonyl>-1H-dibenzindole-1-heptanoic acid hemicalcium salt
• 英文别名: 9-fluoro-2,3-dihydro-β,δ-dihydroxy-3-(1-methylethyl)-2-oxo-3[(phenylamino)carbonyl]-1H-dibenz[e,g]indole-1-heptanoic acid hemicalcium salt
• 化学式: 2C₃₃H₃₂FN₂O₆*Ca
• 分子量: 1183.33
• InChiKey: PDRHPSGOOIAETP-GQEBDRDMSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  3.27
• 重原子数：
  43.0
• 可旋转键数：
  10.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  130.0
• 氢给体数：
  3.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  lipitor 在 氧气 作用下， 以 水 、 乙腈 为溶剂， 反应 25.0h， 生成 阿托伐他汀杂质D 、 5-(4-fluorophenyl)-2,3-dihydro-β,δ-dihydroxy-3-(1-methylethyl)-2-oxo-4-phenyl-3-<(phenylamino)carbonyl>-1H-pyrrole-1-heptanoic acid hemicalcium salt 、 9-fluoro-2,3-dihydro-β,δ-dihydroxy-3-(1-methylethyl)-2-oxo-3<(phenylamino)carbonyl>-1H-dibenzindole-1-heptanoic acid hemicalcium salt
  参考文献：
  名称：

  Photodecomposition of CI-981, an HMG-CoA reductase inhibitor

  摘要：

  Upon exposure to intense simulated sunlight, CI-981 (1) readily decomposes into three major by-products. This paper reports on the products formed when 1 is decomposed in acetonitrile/water solutions under intense simulated sunlight, ultraviolet light filtered at 254 nm and visible light. Included is a discussion of the isolation of the major by-products and possible mechanisms for the photooxidative processes which lead to them.

  DOI：

  10.1016/s0040-4020(01)86297-9

文献信息

• Photodecomposition of CI-981, an HMG-CoA reductase inhibitor
  作者：Timothy R. Hurley、Charles E. Colson、Scott A. Clipper、Susan E. Uhlendorf、Michael D. Reily

  DOI：10.1016/s0040-4020(01)86297-9

  日期：1993.3

  Upon exposure to intense simulated sunlight, CI-981 (1) readily decomposes into three major by-products. This paper reports on the products formed when 1 is decomposed in acetonitrile/water solutions under intense simulated sunlight, ultraviolet light filtered at 254 nm and visible light. Included is a discussion of the isolation of the major by-products and possible mechanisms for the photooxidative processes which lead to them.