2,2-dimethyl-propionic acid 3-chloro-2-hydroxy-5-{6-[5-hydroxy-5-(12-hydroxy-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 | 833455-27-9

• 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: 2,2-dimethyl-propionic acid 3-chloro-2-hydroxy-5-{6-[5-hydroxy-5-(12-hydroxy-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
• CAS: 833455-27-9
• 化学式: C₄₅H₇₃ClO₁₃
• 分子量: 857.52
• InChiKey: MIRWCGIYAQYPPO-QFYVXZRXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.06
• 重原子数：
  59.0
• 可旋转键数：
  11.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.84
• 拓扑面积：
  176.51
• 氢给体数：
  3.0
• 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-hydroxy-5-{6-[5-hydroxy-5-(12-hydroxy-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 在 吡啶 、 4-二甲氨基吡啶 、 溶剂黄146 、 Di-tert-butylpyridine 作用下， 以 甲醇 、 氯仿 为溶剂， 反应 35.0h， 生成
  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 在 吡啶 、 4-甲基苯磺酸吡啶 作用下， 以 二氯甲烷 为溶剂， 反应 12.25h， 生成 2,2-dimethyl-propionic acid 3-chloro-2-hydroxy-5-{6-[5-hydroxy-5-(12-hydroxy-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