2-((2E,6E)-8-(4-((E)-2-((2R,4aR,9aR)-2-hydroxy-5-methoxy-1,1,4a-trimethyl-2,3,4,4a,9,9a-hexahydro-1H-xanthen-7-yl)vinyl)-2-methoxy-6-(methoxymethoxy)phenyl)-2,6-dimethylocta-2,6-dien-1-yl)isoindoline-1,3-dione | 1257792-85-0

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: 2-((2E,6E)-8-(4-((E)-2-((2R,4aR,9aR)-2-hydroxy-5-methoxy-1,1,4a-trimethyl-2,3,4,4a,9,9a-hexahydro-1H-xanthen-7-yl)vinyl)-2-methoxy-6-(methoxymethoxy)phenyl)-2,6-dimethylocta-2,6-dien-1-yl)isoindoline-1,3-dione
• CAS: 1257792-85-0
• 化学式: C₄₆H₅₅NO₈
• 分子量: 749.945
• InChiKey: BQLBHFNIIVXBBD-RTZJEDJESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.86
• 重原子数：
  55.0
• 可旋转键数：
  14.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  103.76
• 氢给体数：
  1.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  2-((2E,6E)-8-(4-((E)-2-((2R,4aR,9aR)-2-hydroxy-5-methoxy-1,1,4a-trimethyl-2,3,4,4a,9,9a-hexahydro-1H-xanthen-7-yl)vinyl)-2-methoxy-6-(methoxymethoxy)phenyl)-2,6-dimethylocta-2,6-dien-1-yl)isoindoline-1,3-dione 在 一水合肼 作用下， 以 甲醇 为溶剂， 反应 2.0h， 生成
  参考文献：
  名称：

  Biologically active biotin derivatives of schweinfurthin F

  摘要：

  As a prelude to efforts to identify schweinfurthin binding proteins, an ester conjugate and an amide conjugate of schweinfurthin F and biotin have been prepared by chemical synthesis. These compounds maintain activity in SF-295 cells comparable to the parent system, and display the lower potency in A549 cells that is a characteristic of the schweinfurthin pattern of activity. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.08.143
• 作为产物：
  描述：

  邻苯二甲酸亚胺 、 (2R,4aR,9aR)-7-((E)-4-((2E,6E)-8-hydroxy-3,7-dimethylocta-2,6-dien-1-yl)-3-methoxy-5-(methoxymethoxy)styryl)-5-methoxy-1,1,4a-trimethyl-2,3,4,4a,9,9a-hexahydro-1H-xanthen-2-ol 在 偶氮二甲酸二异丙酯 、 三苯基膦 作用下， 以 四氢呋喃 为溶剂， 以58%的产率得到2-((2E,6E)-8-(4-((E)-2-((2R,4aR,9aR)-2-hydroxy-5-methoxy-1,1,4a-trimethyl-2,3,4,4a,9,9a-hexahydro-1H-xanthen-7-yl)vinyl)-2-methoxy-6-(methoxymethoxy)phenyl)-2,6-dimethylocta-2,6-dien-1-yl)isoindoline-1,3-dione
  参考文献：
  名称：

  Biologically active biotin derivatives of schweinfurthin F

  摘要：

  As a prelude to efforts to identify schweinfurthin binding proteins, an ester conjugate and an amide conjugate of schweinfurthin F and biotin have been prepared by chemical synthesis. These compounds maintain activity in SF-295 cells comparable to the parent system, and display the lower potency in A549 cells that is a characteristic of the schweinfurthin pattern of activity. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.08.143