Benzoic acid (S)-[(4S,4aS,6R,7R,8R,8aR)-7-acetoxy-6-(2,2-dimethyl-propionyloxymethyl)-8-methoxy-hexahydro-pyrano[3,2-d][1,3]dioxin-4-ylcarbamoyl]-((2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylene-tetrahydro-pyran-2-yl)-methyl ester | 195703-47-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: Benzoic acid (S)-[(4S,4aS,6R,7R,8R,8aR)-7-acetoxy-6-(2,2-dimethyl-propionyloxymethyl)-8-methoxy-hexahydro-pyrano[3,2-d][1,3]dioxin-4-ylcarbamoyl]-((2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylene-tetrahydro-pyran-2-yl)-methyl ester
• CAS: 195703-47-0
• 化学式: C₃₄H₄₇NO₁₃
• 分子量: 677.746
• InChiKey: YSUUQNVYAQHJEG-CSEUEFKRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.67
• 重原子数：
  48.0
• 可旋转键数：
  10.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  163.38
• 氢给体数：
  1.0
• 氢受体数：
  13.0

反应信息

• 作为反应物：
  描述：

  Benzoic acid (S)-[(4S,4aS,6R,7R,8R,8aR)-7-acetoxy-6-(2,2-dimethyl-propionyloxymethyl)-8-methoxy-hexahydro-pyrano[3,2-d][1,3]dioxin-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)-N-[(4S,4aS,6R,7R,8S,8aR)-7-hydroxy-6-(hydroxymethyl)-8-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-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 、 氢气 作用下， 以 二氯甲烷 、 乙酸乙酯 为溶剂， 生成 Benzoic acid (S)-[(4S,4aS,6R,7R,8R,8aR)-7-acetoxy-6-(2,2-dimethyl-propionyloxymethyl)-8-methoxy-hexahydro-pyrano[3,2-d][1,3]dioxin-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