Acetic acid (4S,8S,9S,10R,13S,14S,17R)-17-[(S)-1-((R)-5-acetoxymethyl-4-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-ethyl]-10,13-dimethyl-1-oxo-4,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl ester

• 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 (4S,8S,9S,10R,13S,14S,17R)-17-[(S)-1-((R)-5-acetoxymethyl-4-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-ethyl]-10,13-dimethyl-1-oxo-4,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl ester
• 英文别名: [(2R)-2-[(1S)-1-[(4S,8S,9S,10R,13S,14S,17R)-4-acetyloxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate
• 化学式: C₃₂H₄₂O₇
• 分子量: 538.681
• InChiKey: ICWIQFOOSKBSPB-RYFXHTSQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  39
• 可旋转键数：
  7
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.69
• 拓扑面积：
  96
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  Acetic acid (4S,8S,9S,10R,13S,14S,17R)-17-[(S)-1-((R)-5-acetoxymethyl-4-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-ethyl]-10,13-dimethyl-1-oxo-4,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl ester 在 Lindlar's catalyst 氢气 作用下， 以 乙醇 为溶剂， 反应 10.0h， 以35 mg的产率得到4-acetoxy-1-oxo-22R-witha-24-enolide
  参考文献：
  名称：

  Acnistus breviflorus 的睡莲内酯

  摘要：

  Acnistus breviflorus 的化学检测提供了九个 withanolides，其中四个是新的，并被确定为 2,3,24,25-tetrahydro-27-desoxywithaferin A (4β-hydroxy-5β,6β-epoxy-1-oxo-22 R -withanolide), 2,3-dihydro-27-desoxywithaferin A (4β-hydroxy-5β,6β-epoxy-22 R-witha-24-enolide), 5,6-desoxywithaferin A (4β,27-dihydroxy-1- oxo-22 R-witha-2,5,24-trienolide) 和 2,3-dihydro-5,6-desoxywithaferin A (4β,27-dihydroxy-1-oxo-22 R-witha-5,24-dienolide) . 五种已知化合物是：withaferin

  DOI：

  10.1016/0031-9422(81)85277-6
• 作为产物：
  描述：

  乙酸酐 、 5,6-deoxywithaferin A 以 吡啶 为溶剂， 生成 Acetic acid (4S,8S,9S,10R,13S,14S,17R)-17-[(S)-1-((R)-5-acetoxymethyl-4-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-ethyl]-10,13-dimethyl-1-oxo-4,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl ester
  参考文献：
  名称：

  Acnistus breviflorus 的睡莲内酯

  摘要：

  Acnistus breviflorus 的化学检测提供了九个 withanolides，其中四个是新的，并被确定为 2,3,24,25-tetrahydro-27-desoxywithaferin A (4β-hydroxy-5β,6β-epoxy-1-oxo-22 R -withanolide), 2,3-dihydro-27-desoxywithaferin A (4β-hydroxy-5β,6β-epoxy-22 R-witha-24-enolide), 5,6-desoxywithaferin A (4β,27-dihydroxy-1- oxo-22 R-witha-2,5,24-trienolide) 和 2,3-dihydro-5,6-desoxywithaferin A (4β,27-dihydroxy-1-oxo-22 R-witha-5,24-dienolide) . 五种已知化合物是：withaferin

  DOI：

  10.1016/0031-9422(81)85277-6

文献信息

• Withanolides of Acnistus breviflorus
  作者：S. Sarma Nittala、David Lavie

  DOI：10.1016/0031-9422(81)85277-6

  日期：1981.1

  The chemical examination of Acnistus breviflorus afforded nine withanolides, four of which are new and were established as 2,3,24,25-tetrahydro-27-desoxywithaferin A (4β-hydroxy-5β,6β-epoxy-1-oxo-22 R-withanolide), 2,3-dihydro-27-desoxywithaferin A (4β-hydroxy-5β,6β-epoxy-22 R-witha-24-enolide), 5,6-desoxywithaferin A (4β,27-dihydroxy-1-oxo-22 R-witha-2,5,24-trienolide) and 2,3-dihydro-5,6-desoxywithaferin

  Acnistus breviflorus 的化学检测提供了九个 withanolides，其中四个是新的，并被确定为 2,3,24,25-tetrahydro-27-desoxywithaferin A (4β-hydroxy-5β,6β-epoxy-1-oxo-22 R -withanolide), 2,3-dihydro-27-desoxywithaferin A (4β-hydroxy-5β,6β-epoxy-22 R-witha-24-enolide), 5,6-desoxywithaferin A (4β,27-dihydroxy-1- oxo-22 R-witha-2,5,24-trienolide) 和 2,3-dihydro-5,6-desoxywithaferin A (4β,27-dihydroxy-1-oxo-22 R-witha-5,24-dienolide) . 五种已知化合物是：withaferin