(2R,4aS,6aS,6bR,8aR,12aR,12bR,14bR)-2,4a,6a,6b,9,9,12a-Heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydro-picene-2-carbonyl chloride | 244266-58-8

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: (2R,4aS,6aS,6bR,8aR,12aR,12bR,14bR)-2,4a,6a,6b,9,9,12a-Heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydro-picene-2-carbonyl chloride
• 英文别名: (2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carbonyl chloride
• CAS: 244266-58-8
• 化学式: C₃₀H₄₅ClO₂
• 分子量: 473.139
• InChiKey: KZRWJDGIHPKEEP-FUQFICMISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.2
• 重原子数：
  33
• 可旋转键数：
  1
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.87
• 拓扑面积：
  34.1
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  (2R,4aS,6aS,6bR,8aR,12aR,12bR,14bR)-2,4a,6a,6b,9,9,12a-Heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydro-picene-2-carbonyl chloride 在 氨 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 生成 3-oxo-olean-12-en-29-oic acid amide
  参考文献：
  名称：

  DNA Polymerase β Inhibitors from Sandoricum koetjape

  摘要：

  Bioassay-guided fractionation of Sandoricum koetjape using an assay sensitive to DNA polymerase beta inhibition led to the isolation of three active compounds (1-3) having IC50 values from 20 to 36 mu M. Derivatives 5-14 were prepared from compounds 1 and 2; derivatives 11, 12, and 13 showed activity against DNA. polymerase beta with IC50 values ranging from 16 to 36 mu M.

  DOI：

  10.1021/np990104r
• 作为产物：
  描述：

  3-oxoolean-12-en-29α-oic acid 在 草酰氯 作用下， 以 二氯甲烷 为溶剂， 反应 30.0h， 生成 (2R,4aS,6aS,6bR,8aR,12aR,12bR,14bR)-2,4a,6a,6b,9,9,12a-Heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydro-picene-2-carbonyl chloride
  参考文献：
  名称：

  DNA Polymerase β Inhibitors from Sandoricum koetjape

  摘要：

  Bioassay-guided fractionation of Sandoricum koetjape using an assay sensitive to DNA polymerase beta inhibition led to the isolation of three active compounds (1-3) having IC50 values from 20 to 36 mu M. Derivatives 5-14 were prepared from compounds 1 and 2; derivatives 11, 12, and 13 showed activity against DNA. polymerase beta with IC50 values ranging from 16 to 36 mu M.

  DOI：

  10.1021/np990104r