methyl (2R,4Z,7E)-2-hydroxy-9-[(1R,3S,4S,8R,12S,13R,17S,19R,21R,22S,25S,28S,29S,30S,34S,35S,38R,40S,42R,45S)-19-hydroxy-28,40-dimethoxy-15,15,22,32,32,35,45-heptamethyl-6-oxo-2,5,14,16,31,33,46,47,48,49,50-undecaoxanonacyclo[40.3.1.11,4.18,12.121,25.125,29.138,42.013,17.030,34]henpentacontan-3-yl]nona-4,7-dienoate | 1000622-36-5

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 大环内酯类和类似物
• 英文名称: methyl (2R,4Z,7E)-2-hydroxy-9-[(1R,3S,4S,8R,12S,13R,17S,19R,21R,22S,25S,28S,29S,30S,34S,35S,38R,40S,42R,45S)-19-hydroxy-28,40-dimethoxy-15,15,22,32,32,35,45-heptamethyl-6-oxo-2,5,14,16,31,33,46,47,48,49,50-undecaoxanonacyclo[40.3.1.11,4.18,12.121,25.125,29.138,42.013,17.030,34]henpentacontan-3-yl]nona-4,7-dienoate
• CAS: 1000622-36-5
• 化学式: C₅₉H₉₄O₁₈
• 分子量: 1091.38
• InChiKey: FMITVXKVFOZMRL-SJTXFYLFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.4
• 重原子数：
  77
• 可旋转键数：
  10
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.9
• 拓扑面积：
  204
• 氢给体数：
  2
• 氢受体数：
  18

反应信息

• 作为产物：
  描述：

  spirastrellolide C methyl ester 、 2,2-二甲氧基丙烷 在 4-甲基苯磺酸吡啶 作用下， 以 二氯甲烷 为溶剂， 反应 24.0h， 生成 methyl (2R,4Z,7E)-2-hydroxy-9-[(1R,3S,4S,8R,12S,13R,14S,18R,20R,21S,24S,27S,28S,29S,33S,34S,37R,39S,41R,44S)-13-hydroxy-27,39-dimethoxy-16,16,21,31,31,34,44-heptamethyl-6-oxo-2,5,15,17,30,32,45,46,47,48,50-undecaoxanonacyclo[39.3.1.11,4.18,12.114,18.120,24.124,28.137,41.029,33]henpentacontan-3-yl]nona-4,7-dienoate 、 methyl (2R,4Z,7E)-2-hydroxy-9-[(1R,3S,4S,8R,12S,13R,17S,19R,21R,22S,25S,28S,29S,30S,34S,35S,38R,40S,42R,45S)-19-hydroxy-28,40-dimethoxy-15,15,22,32,32,35,45-heptamethyl-6-oxo-2,5,14,16,31,33,46,47,48,49,50-undecaoxanonacyclo[40.3.1.11,4.18,12.121,25.125,29.138,42.013,17.030,34]henpentacontan-3-yl]nona-4,7-dienoate
  参考文献：
  名称：

  Spirastrellolides C to G:  Macrolides Obtained from the Marine Sponge Spirastrella coccinea

  摘要：

  [Graphics]Five new macrolides, spirastrellolides C (3) to G (7), have been isolated from extracts of the marine sponge Spirastrella coccinea collected in Dominica. Their structures have been elucidated by a combination of spectroscopic analysis and chemical transformations.

  DOI：

  10.1021/jo7018174