Acetic acid (3S,5R,9R,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-2,6-dioxo-17-((1R,2R)-1,2,5-trihydroxy-1,5-dimethyl-hexyl)-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl ester | 319922-58-2

• 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: Acetic acid (3S,5R,9R,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-2,6-dioxo-17-((1R,2R)-1,2,5-trihydroxy-1,5-dimethyl-hexyl)-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl ester
• 英文别名: [(3S,5R,9R,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-2,6-dioxo-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,3,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
• CAS: 319922-58-2
• 化学式: C₂₉H₄₄O₈
• 分子量: 520.664
• InChiKey: ZXELBFHWHYJTEB-FLDBLVCUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  37
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  141
• 氢给体数：
  4
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  Acetic acid (3S,5R,9R,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-2,6-dioxo-17-((1R,2R)-1,2,5-trihydroxy-1,5-dimethyl-hexyl)-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl ester 在 胍 乙酸盐 作用下， 以 乙醇 为溶剂， 反应 48.0h， 以9 mg的产率得到2-dehydro-3-epi-20-hydroxyecdysone
  参考文献：
  名称：

  Synthesis of 2-Dehydro-3-epi-20-hydroxyecdysone

  摘要：

  2-Dehydro-3-epi-20-hydroxyecdysone a novel ecdysteroid isolated from Froelichia floridana, has bean partially synthesized from the readily available ecdysteroid, 20-hydroxyecdysone. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(00)00845-0
• 作为产物：
  描述：

  [(3S,5R,9R,10R,13R,14S,17S)-14-hydroxy-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,6-dioxo-1,3,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate 在 溶剂黄146 作用下， 以 乙醇 为溶剂， 反应 5.0h， 以46 mg的产率得到Acetic acid (3S,5R,9R,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-2,6-dioxo-17-((1R,2R)-1,2,5-trihydroxy-1,5-dimethyl-hexyl)-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl ester
  参考文献：
  名称：

  Synthesis of 2-Dehydro-3-epi-20-hydroxyecdysone

  摘要：

  2-Dehydro-3-epi-20-hydroxyecdysone a novel ecdysteroid isolated from Froelichia floridana, has bean partially synthesized from the readily available ecdysteroid, 20-hydroxyecdysone. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(00)00845-0