(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12-((3-(benzyloxy)benzoyl)oxy)-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-3,4,4a,5,6,9,10,11,12,12a-decahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxete-6,12b(2aH)-diyl diacetate | 253327-80-9

• 英文名称: (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12-((3-(benzyloxy)benzoyl)oxy)-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-3,4,4a,5,6,9,10,11,12,12a-decahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxete-6,12b(2aH)-diyl diacetate
• CAS: 253327-80-9
• 化学式: C₃₈H₄₄O₁₂
• 分子量: 692.76
• InChiKey: AEZPGWWWPIAKFW-AHQDNHDTSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.23
• 重原子数：
  50.0
• 可旋转键数：
  7.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  175.12
• 氢给体数：
  3.0
• 氢受体数：
  12.0

反应信息

• 作为反应物：
  描述：

  (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12-((3-(benzyloxy)benzoyl)oxy)-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-3,4,4a,5,6,9,10,11,12,12a-decahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxete-6,12b(2aH)-diyl diacetate 在 palladium on activated charcoal 吡啶 、 氢气 、 sodium hexamethyldisilazane 、 双(2-氧代-3-恶唑烷基)次磷酰氯 、 氟化氢吡啶 、 三乙胺 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  Conformationally restricted paclitaxel analogues: Macrocyclic mimics of the “hydrophobic collapse” conformation

  摘要：

  Conformationally restricted macrocyclic analogues of paclitaxel were prepared, by connecting the 3'-phenyl group and the 2-benzoate moiety with two-atom tethers to mimic the "hydrophobic collapse" paclitaxel conformation. The analogues did not show activity in a tubulin assembly assay. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(99)00522-3
• 作为产物：
  描述：

  在 氟化氢吡啶 作用下， 以76%的产率得到(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12-((3-(benzyloxy)benzoyl)oxy)-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-3,4,4a,5,6,9,10,11,12,12a-decahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxete-6,12b(2aH)-diyl diacetate
  参考文献：
  名称：

  Conformationally restricted paclitaxel analogues: Macrocyclic mimics of the “hydrophobic collapse” conformation

  摘要：

  Conformationally restricted macrocyclic analogues of paclitaxel were prepared, by connecting the 3'-phenyl group and the 2-benzoate moiety with two-atom tethers to mimic the "hydrophobic collapse" paclitaxel conformation. The analogues did not show activity in a tubulin assembly assay. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(99)00522-3