Benzoic acid (S)-((4R,4aS,8aR,9R,9aR,10aR)-9-methoxy-7,7-dimethyl-hexahydro-1,3,6,8,10-pentaoxa-anthracen-4-ylcarbamoyl)-((2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylene-tetrahydro-pyran-2-yl)-methyl ester | 195703-50-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡喃二恶英
• 英文名称: Benzoic acid (S)-((4R,4aS,8aR,9R,9aR,10aR)-9-methoxy-7,7-dimethyl-hexahydro-1,3,6,8,10-pentaoxa-anthracen-4-ylcarbamoyl)-((2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylene-tetrahydro-pyran-2-yl)-methyl ester
• CAS: 195703-50-5
• 化学式: C₃₀H₄₁NO₁₁
• 分子量: 591.656
• InChiKey: QAMQMDPWYABFHT-XXPMTENGSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  42.0
• 可旋转键数：
  7.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  129.24
• 氢给体数：
  1.0
• 氢受体数：
  11.0

反应信息

• 作为反应物：
  描述：

  Benzoic acid (S)-((4R,4aS,8aR,9R,9aR,10aR)-9-methoxy-7,7-dimethyl-hexahydro-1,3,6,8,10-pentaoxa-anthracen-4-ylcarbamoyl)-((2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylene-tetrahydro-pyran-2-yl)-methyl ester 在 lithium hydroxide 作用下， 以 甲醇 为溶剂， 生成 (2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]-N-[(1R,3S,4R,8R,9R,10R)-9-methoxy-12,12-dimethyl-2,5,7,11,13-pentaoxatricyclo[8.4.0.03,8]tetradecan-4-yl]acetamide
  参考文献：
  名称：

  Synthesis and biological activity of artificial analogs of mycalamide A

  摘要：

  Artificial analogs of mycalamide A, a potent antitumor and antiviral compound isolated from a New Zealand marine sponge, were synthesized and their biological activities were tested. (C) 1997 Published by Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)00365-x
• 作为产物：
  描述：

  在 palladium on activated charcoal 吡啶 、 camphor-10-sulfonic acid 、 氢气 、 potassium carbonate 作用下， 以 甲醇 、 二氯甲烷 、 乙酸乙酯 为溶剂， 生成 Benzoic acid (S)-((4R,4aS,8aR,9R,9aR,10aR)-9-methoxy-7,7-dimethyl-hexahydro-1,3,6,8,10-pentaoxa-anthracen-4-ylcarbamoyl)-((2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylene-tetrahydro-pyran-2-yl)-methyl ester
  参考文献：
  名称：

  Synthesis and biological activity of artificial analogs of mycalamide A

  摘要：

  Artificial analogs of mycalamide A, a potent antitumor and antiviral compound isolated from a New Zealand marine sponge, were synthesized and their biological activities were tested. (C) 1997 Published by Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)00365-x