(1S,2S,4S,9S,10S,15S,3R,7R,12R)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.0(3,10).0(4,7)]heptadec-13-en-15-yl (3S,2R)-2-hydroxy-3-{4-[N-(2-[2-hydroxy-1-(hydroxymethyl)ethoxy]-1-{[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl}ethyl)carbamoyl]butanoylamino}-3-phenylpropanoate | 1382190-40-0

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: (1S,2S,4S,9S,10S,15S,3R,7R,12R)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.0(3,10).0(4,7)]heptadec-13-en-15-yl (3S,2R)-2-hydroxy-3-{4-[N-(2-[2-hydroxy-1-(hydroxymethyl)ethoxy]-1-{[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl}ethyl)carbamoyl]butanoylamino}-3-phenylpropanoate
• CAS: 1382190-40-0
• 化学式: C₅₄H₇₂N₂O₂₁
• 分子量: 1085.17
• InChiKey: FPSFJGNUTRWAKX-SCSLXAFFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.18
• 重原子数：
  77.0
• 可旋转键数：
  24.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.61
• 拓扑面积：
  349.77
• 氢给体数：
  9.0
• 氢受体数：
  21.0

反应信息

• 作为产物：
  描述：

  在 N-[3-(二甲氨基)丙基]碳二亚胺 、 氢气 、 palladium(II) hydroxide 、 三乙胺 作用下， 以 四氢呋喃 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 61.0h， 生成 (1S,2S,4S,9S,10S,15S,3R,7R,12R)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.0(3,10).0(4,7)]heptadec-13-en-15-yl (3S,2R)-2-hydroxy-3-{4-[N-(2-[2-hydroxy-1-(hydroxymethyl)ethoxy]-1-{[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl}ethyl)carbamoyl]butanoylamino}-3-phenylpropanoate
  参考文献：
  名称：

  Synthesis of Paclitaxel–BGL Conjugates

  摘要：

  Four kinds of symmetrically branched oligoglyceryl trimeric (BGL003)-paclitaxel conjugates and a corresponding heptameric (BGL007) conjugate were synthesized. Molecular weights of all the compounds were less than two times that of paclitaxel. The anti-tumor activity of the most water-soluble BGL003 conjugate was examined and found to be preserved in spite of the chemical modification that is displacement of the N3'-debenzoyl residue with the BGL003 succinyl residue. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2012.07.031