2,2-dimethyl-propionic acid 3-chloro-2,6,8,13-tetrahydroxy-5,7,9,11-tetramethyl-13-(5,11,12-trihydroxy-4,7,8-trimethyl-3,6-dioxo-2,14-dioxa-bicyclo[11.2.1]hexadec-9-en-15-yl)-tridec-9-enyl ester | 833455-26-8

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: 2,2-dimethyl-propionic acid 3-chloro-2,6,8,13-tetrahydroxy-5,7,9,11-tetramethyl-13-(5,11,12-trihydroxy-4,7,8-trimethyl-3,6-dioxo-2,14-dioxa-bicyclo[11.2.1]hexadec-9-en-15-yl)-tridec-9-enyl ester
• CAS: 833455-26-8
• 化学式: C₃₉H₆₅ClO₁₃
• 分子量: 777.39
• InChiKey: QKDISDQVUHVKHH-YLEOCFAUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.46
• 重原子数：
  53.0
• 可旋转键数：
  13.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.82
• 拓扑面积：
  220.51
• 氢给体数：
  7.0
• 氢受体数：
  13.0

反应信息

• 作为反应物：
  描述：

  2,2-dimethyl-propionic acid 3-chloro-2,6,8,13-tetrahydroxy-5,7,9,11-tetramethyl-13-(5,11,12-trihydroxy-4,7,8-trimethyl-3,6-dioxo-2,14-dioxa-bicyclo[11.2.1]hexadec-9-en-15-yl)-tridec-9-enyl ester 在 4-甲基苯磺酸吡啶 、 Di-tert-butylpyridine 作用下， 以 二氯甲烷 、 氯仿 为溶剂， 反应 27.0h， 生成 2,2-dimethyl-propionic acid 3-chloro-2-methoxy-5-{6-[5-methoxy-5-(12-methoxy-4,4,9,10,13-pentamethyl-11,14-dioxo-3,5,15,18-tetraoxa-tricyclo[14.2.1.02,6]nonadec-7-en-17-yl)-1,3-dimethyl-pent-1-enyl]-2,2,5-trimethyl-[1,3]dioxan-4-yl}-hexyl ester
  参考文献：
  名称：

  Lytophilippines A–C: novel macrolactones from the Red Sea hydroid Lytocarpus philippinus

  摘要：

  Lytophilippines A-C, new chloro-containing macrolactones, were isolated from the Red Sea hydroid Lytocarpus philippinus and their structures were elucidated by IR, UV, MS, H-1 and C-13 NMR, and by chemical degradation. The compounds gave positive results in the crown gall tumor inhibition test and brine shrimp toxicity assay. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2004.10.020
• 作为产物：
  描述：

  三甲基乙酰氯 、 lytophilippine A 在 吡啶 作用下， 反应 0.25h， 以10.7 mg的产率得到2,2-dimethyl-propionic acid 3-chloro-2,6,8,13-tetrahydroxy-5,7,9,11-tetramethyl-13-(5,11,12-trihydroxy-4,7,8-trimethyl-3,6-dioxo-2,14-dioxa-bicyclo[11.2.1]hexadec-9-en-15-yl)-tridec-9-enyl ester
  参考文献：
  名称：

  Lytophilippines A–C: novel macrolactones from the Red Sea hydroid Lytocarpus philippinus

  摘要：

  Lytophilippines A-C, new chloro-containing macrolactones, were isolated from the Red Sea hydroid Lytocarpus philippinus and their structures were elucidated by IR, UV, MS, H-1 and C-13 NMR, and by chemical degradation. The compounds gave positive results in the crown gall tumor inhibition test and brine shrimp toxicity assay. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2004.10.020