(2S,3R,5R,9R,10R,13R,14S,17S)-10,13-Dimethyl-17-((1R,2R)-1,2,5-trihydroxy-1,5-dimethyl-hexyl)-1,2,3,4,5,6,9,10,11,12,13,15,16,17-tetradecahydro-cyclopenta[a]phenanthrene-2,3,6,14-tetraol | 69841-30-1

• 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: (2S,3R,5R,9R,10R,13R,14S,17S)-10,13-Dimethyl-17-((1R,2R)-1,2,5-trihydroxy-1,5-dimethyl-hexyl)-1,2,3,4,5,6,9,10,11,12,13,15,16,17-tetradecahydro-cyclopenta[a]phenanthrene-2,3,6,14-tetraol
• CAS: 69841-30-1
• 化学式: C₂₇H₄₆O₇
• 分子量: 482.658
• InChiKey: ISOMCTRTHAJGHD-QVIRLMRHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.65
• 重原子数：
  34.0
• 可旋转键数：
  5.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.93
• 拓扑面积：
  141.61
• 氢给体数：
  7.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  (2S,3R,5R,9R,10R,13R,14S,17S)-10,13-Dimethyl-17-((1R,2R)-1,2,5-trihydroxy-1,5-dimethyl-hexyl)-1,2,3,4,5,6,9,10,11,12,13,15,16,17-tetradecahydro-cyclopenta[a]phenanthrene-2,3,6,14-tetraol 在 铂 sodium tetrahydroborate 、 氧气 作用下， 以 四氢呋喃 、 乙醇 、 水 为溶剂， 生成 蜕皮激素
  参考文献：
  名称：

  Preparation of 3-epi-ecdysone and 3-epi-20-hydroxyecdysone

  摘要：

  3-Dehydro-ecdysone and 3-dehydro-20-hydroxyecdysone were prepared and characterized. Reduction of these compounds with NaBH4 gave 3-epi-ecdysone and 3-epi-20-hydroxyecdysone, which were characterized fully by mass and p.m.r. spectrometry as well as by derivative formation.

  DOI：

  10.1016/0039-128x(78)90073-9
• 作为产物：
  描述：

  蜕皮激素 在 sodium tetrahydroborate 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 生成 (2S,3R,5R,9R,10R,13R,14S,17S)-10,13-Dimethyl-17-((1R,2R)-1,2,5-trihydroxy-1,5-dimethyl-hexyl)-1,2,3,4,5,6,9,10,11,12,13,15,16,17-tetradecahydro-cyclopenta[a]phenanthrene-2,3,6,14-tetraol
  参考文献：
  名称：

  Preparation of 3-epi-ecdysone and 3-epi-20-hydroxyecdysone

  摘要：

  3-Dehydro-ecdysone and 3-dehydro-20-hydroxyecdysone were prepared and characterized. Reduction of these compounds with NaBH4 gave 3-epi-ecdysone and 3-epi-20-hydroxyecdysone, which were characterized fully by mass and p.m.r. spectrometry as well as by derivative formation.

  DOI：

  10.1016/0039-128x(78)90073-9