2,3,22,23-tetra-O-methyl-25-hydroxy-24-epibrassinolide | 1138062-94-8

• 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: 2,3,22,23-tetra-O-methyl-25-hydroxy-24-epibrassinolide
• CAS: 1138062-94-8
• 化学式: C₃₄H₅₆O₇
• 分子量: 576.814
• InChiKey: HJFRNQQCFMTUCU-KYRFDRQSSA-N

物化性质

• 沸点：
  643.3±55.0 °C(predicted)
• 密度：
  1.079±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.1
• 重原子数：
  41.0
• 可旋转键数：
  4.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.97
• 拓扑面积：
  83.45
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为产物：
  描述：

  丙酮 、 25-hydroxy-24-epibrassinolide 在 对甲苯磺酸 作用下， 反应 1.0h， 生成 2,3,22,23-tetra-O-methyl-25-hydroxy-24-epibrassinolide
  参考文献：
  名称：

  Isolation and characterization of related impurities in 24-epibrassinolide

  摘要：

  Two extra hydroxylated analogs of 24-epibrassinolide (2),17-hydroxy-24-epibrassinolide (4), 25-hydroxy 24-epibrassinolide (5), and two oxo-analogs of 24-epibrassinolide 22-oxo-23S-24-epibrassinolide (6), 22R-23-oxo-24-epibrassinolide (7) as impurities were isolated and identified from the initial material [purity: 2 and its 22S, 23S-isomer (3) :-95%] by using various chromatographic methods and repeated crystallization. Among them, compound 4 and compound 6 were first reported. Their structures were established by spectrometric analysis and X-ray crystallography study. Formation of mixed crystals of 6 and 7 in the crystallization process was postulated and further confirmed. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2008.12.080