Benzoic acid (S)-[(4R,4aS,6R,8S,8aR)-8-methoxy-7,7-dimethyl-6-((S)-2-oxo-[1,3]dioxolan-4-ylmethyl)-hexahydro-pyrano[3,2-d][1,3]dioxin-4-ylcarbamoyl]-((2R,6R)-2-methoxy-6-methyl-tetrahydro-pyran-2-yl)-methyl ester | 195703-38-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: Benzoic acid (S)-[(4R,4aS,6R,8S,8aR)-8-methoxy-7,7-dimethyl-6-((S)-2-oxo-[1,3]dioxolan-4-ylmethyl)-hexahydro-pyrano[3,2-d][1,3]dioxin-4-ylcarbamoyl]-((2R,6R)-2-methoxy-6-methyl-tetrahydro-pyran-2-yl)-methyl ester
• CAS: 195703-38-9
• 化学式: C₃₀H₄₁NO₁₂
• 分子量: 607.655
• InChiKey: RTZAXTCUUVZZGD-ZLHNNQKBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.69
• 重原子数：
  43.0
• 可旋转键数：
  9.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.7
• 拓扑面积：
  146.31
• 氢给体数：
  1.0
• 氢受体数：
  12.0

反应信息

• 作为反应物：
  描述：

  Benzoic acid (S)-[(4R,4aS,6R,8S,8aR)-8-methoxy-7,7-dimethyl-6-((S)-2-oxo-[1,3]dioxolan-4-ylmethyl)-hexahydro-pyrano[3,2-d][1,3]dioxin-4-ylcarbamoyl]-((2R,6R)-2-methoxy-6-methyl-tetrahydro-pyran-2-yl)-methyl ester 在 lithium hydroxide 作用下， 以 甲醇 为溶剂， 生成 (S)-N-[(4R,4aS,6R,8S,8aR)-6-((S)-2,3-Dihydroxy-propyl)-8-methoxy-7,7-dimethyl-hexahydro-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-((2R,6R)-2-methoxy-6-methyl-tetrahydro-pyran-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：

  ((2R,6R)-2-Methoxy-6-methyl-tetrahydro-pyran-2-yl)-oxo-acetic acid methyl ester 在 4-二甲氨基吡啶 、 zinc(II) tetrahydroborate 、 lithium thiopropiolate 作用下， 以 吡啶 、 六甲基磷酰三胺 、 乙醚 、 二氯甲烷 为溶剂， 生成 Benzoic acid (S)-[(4R,4aS,6R,8S,8aR)-8-methoxy-7,7-dimethyl-6-((S)-2-oxo-[1,3]dioxolan-4-ylmethyl)-hexahydro-pyrano[3,2-d][1,3]dioxin-4-ylcarbamoyl]-((2R,6R)-2-methoxy-6-methyl-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