[(3S,3'R,4'R,5'R,6'R)-3',4,6-trihydroxy-6'-(hydroxymethyl)-5'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2E,4Z)-8-hydroxydeca-2,4-dienoyl]oxymethyl]oxan-2-yl]oxyspiro[1H-2-benzofuran-3,2'-oxane]-4'-yl] (2E,4E,8E,10E)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 糖脂
• 英文名称: [(3S,3'R,4'R,5'R,6'R)-3',4,6-trihydroxy-6'-(hydroxymethyl)-5'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2E,4Z)-8-hydroxydeca-2,4-dienoyl]oxymethyl]oxan-2-yl]oxyspiro[1H-2-benzofuran-3,2'-oxane]-4'-yl] (2E,4E,8E,10E)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate
• 化学式: C₄₇H₆₆O₁₇
• 分子量: 903.031
• InChiKey: YKYGJTLYLZXNDB-AUOJNOLLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  64
• 可旋转键数：
  24
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  272
• 氢给体数：
  9
• 氢受体数：
  17

反应信息

• 作为反应物：
  描述：

  [(3S,3'R,4'R,5'R,6'R)-3',4,6-trihydroxy-6'-(hydroxymethyl)-5'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2E,4Z)-8-hydroxydeca-2,4-dienoyl]oxymethyl]oxan-2-yl]oxyspiro[1H-2-benzofuran-3,2'-oxane]-4'-yl] (2E,4E,8E,10E)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate 在 sodium hydroxide 作用下， 以 甲醇 为溶剂， 反应 1.0h， 生成 (3S,3'R,4'R,5'S,6'R)-6'-(hydroxymethyl)-5'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[1H-2-benzofuran-3,2'-oxane]-3',4,4',6-tetrol
  参考文献：
  名称：

  Structure elucidation of L-687,781, a new β-1,3-D-glucan synthesis inhibitor.

  摘要：

  A new beta-1,3 glucan synthesis inhibitor, L-687,781 is produced by the cultivation of Dictyochaeta simplex ATCC 20960. Through NMR, mass spectroscopy, and degradation studies the structure of L-687,781 was determined to be 1, a novel member of the papulacandin family of antifungal agents. L-687,781 exhibits potent in vitro antifungal activity as well as anti-Pneumocystis activity in a rat model.

  DOI：

  10.1016/s0040-4020(01)88280-6