[(2R,3S,5R)-3-[2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]oxy-5-[5-methyl-2,4-dioxo-3-(pyridin-4-ylmethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate | 1367360-09-5

• 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
• 英文名称: [(2R,3S,5R)-3-[2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]oxy-5-[5-methyl-2,4-dioxo-3-(pyridin-4-ylmethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate
• CAS: 1367360-09-5
• 化学式: C₅₄H₈₁N₃O₁₂
• 分子量: 964.25
• InChiKey: CLCKXIXTPYZZME-IIAPYDBMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.6
• 重原子数：
  69
• 可旋转键数：
  27
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.76
• 拓扑面积：
  162
• 氢给体数：
  0
• 氢受体数：
  13

反应信息

• 作为产物：
  描述：

  三甘醇单甲醚 在 4-二甲氨基吡啶 、 甲酸 、 sodium hydride 、 N,N'-二环己基碳二亚胺 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 26.0h， 生成 [(2R,3S,5R)-3-[2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetyl]oxy-5-[5-methyl-2,4-dioxo-3-(pyridin-4-ylmethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate
  参考文献：
  名称：

  Cholesterol-Based Nucleolipid-Ruthenium Complex Stabilized by Lipid Aggregates for Antineoplastic Therapy

  摘要：

  A novel ruthenium complex, linked to a cholesterol-containing nucleolipid (named ToThyCholRu), stabilized by lipid aggregates for antineoplastic therapy is presented. In order to retard the degradation kinetics typically observed for several ruthenium-based antineoplastic agents, ToThyCholRu is incorporated into a liposome bilayer formed by POPC. The resulting nanoaggregates contain up to 15% in moles of the ruthenium complex, and are shown to be stable for several weeks. The liposomes host the ruthenium nucleolipid complex with the metal ion surrounded by POPC lipid headgroups and the steroid moiety inserted in the more external acyl chain region. These ruthenium-containing liposomes are more effective in inhibiting the growth of cancer cells than a model NAMI-A-like ruthenium complex, prepared for a direct evaluation of their anti-proliferative activity. These results introduce new perspectives in the design of innovative transition-metal-based supra-molecular systems for anticancer drug vectorization.

  DOI：

  10.1021/bc200565v