(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-methyl-2-[2-methyl-4-[2-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyl-tetrahydropyran-2-yl]oxy-phenyl]cyclopropyl]phenoxy]tetrahydropyran-3,4,5-triol

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 英文名称: (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-methyl-2-[2-methyl-4-[2-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyl-tetrahydropyran-2-yl]oxy-phenyl]cyclopropyl]phenoxy]tetrahydropyran-3,4,5-triol
• 英文别名: (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-methyl-2-[2-methyl-4-[2-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]cyclopropyl]phenoxy]oxane-3,4,5-triol
• 化学式: C₃₁H₄₂O₁₂
• 分子量: 606.667
• InChiKey: NPIZCUQOMBFEDQ-LKHLGYNFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  43
• 可旋转键数：
  8
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.61
• 拓扑面积：
  199
• 氢给体数：
  8
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  [(2R,3R,4S,5S,6R)-3,4,5-triacetoxy-5-methyl-6-[2-methyl-4-[(E)-2-[3-methyl-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetoxy-6-(acetoxymethyl)-3-methyl-tetrahydropyran-2-yl]oxy-phenyl]vinyl]phenoxy]tetrahydropyran-2-yl]methyl acetate 在 1,6-anhydro-2,2',3,3',4',6'-hexa-O-acetyl-β-D-lactose 、 AMINOHIPPURATE SODIUM 、 palladium diacetate 作用下， 以 二氯甲烷 为溶剂， 生成 (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-methyl-2-[2-methyl-4-[2-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyl-tetrahydropyran-2-yl]oxy-phenyl]cyclopropyl]phenoxy]tetrahydropyran-3,4,5-triol
  参考文献：
  名称：

  US2014/274930

  摘要：

  公开号：

文献信息

• US20140274930A1
  申请人：——

  公开号：——

  公开（公告）日：——
• MANNOSE DERIVATIVES FOR TREATING BACTERIAL INFECTIONS
  申请人：Vertex Pharmaceuticals Incorporated

  公开号：EP2970353A2

  公开（公告）日：2016-01-20
• US9890176B2
  申请人：——

  公开号：US9890176B2

  公开（公告）日：2018-02-13
• [EN] MANNOSE DERIVATIVES FOR TREATING BACTERIAL INFECTIONS<br/>[FR] DÉRIVÉS DU MANNOSE POUR LE TRAITEMENT D'INFECTIONS BACTÉRIENNES
  申请人：VERTEX PHARMA

  公开号：WO2014165107A2

  公开（公告）日：2014-10-09

  The present invention relates to compounds useful for the treatment or prevention of bacteria infections. These compounds have formula (I) The invention also provides processes for making the compounds described herein. Furthermore, the present invention provides a composition comprising the compounds described herein, and a pharmaceutically acceptable carrier, adjuvant, or vehicle. The present invention also provides methods of treating or preventing bacteria infection in a subject, comprising administering to the subject an effective amount of the compound or the composition described herein.