| 536992-45-7

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• CAS: 536992-45-7
• 化学式: C₆₈H₉₆O₂₃
• 分子量: 1281.5
• InChiKey: ZBMOGBDCAGOXEU-RGNZFOLKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.21
• 重原子数：
  91.0
• 可旋转键数：
  16.0
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.78
• 拓扑面积：
  267.17
• 氢给体数：
  0.0
• 氢受体数：
  23.0

反应信息

• 作为反应物：
  描述：

  在 sodium methylate 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 以89%的产率得到(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
  参考文献：
  名称：

  Synthesis of monomethylated dioscin derivatives and their antitumor activities

  摘要：

  All possible eight monomethylated dioscin derivatives (1-8) were synthesized. Their inhibitory activities against P388 and A-549 cells were determined, and the results indicate that six of the eight hydroxyls of dioscin are the 'key polar groupings' for tumor inhibitory activities. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0008-6215(02)00443-3
• 作为产物：
  描述：

  Acetic acid (2S,3R,4R,5S,6S)-4-acetoxy-2-ethylsulfanyl-5-methoxy-6-methyl-tetrahydro-pyran-3-yl ester 在 吡啶 、 N-碘代丁二酰亚胺 、 三氟甲磺酸三甲基硅酯 、 silver trifluoromethanesulfonate 、 对甲苯磺酸 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  Synthesis of monomethylated dioscin derivatives and their antitumor activities

  摘要：

  All possible eight monomethylated dioscin derivatives (1-8) were synthesized. Their inhibitory activities against P388 and A-549 cells were determined, and the results indicate that six of the eight hydroxyls of dioscin are the 'key polar groupings' for tumor inhibitory activities. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0008-6215(02)00443-3