allyl ((3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-17-((S)-1-(2-isopentyl-1,3-dioxolan-2-yl)ethyl)-10,13-dimethyl-16-oxo-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) carbonate | 1190595-48-2

• 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: allyl ((3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-17-((S)-1-(2-isopentyl-1,3-dioxolan-2-yl)ethyl)-10,13-dimethyl-16-oxo-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) carbonate
• CAS: 1190595-48-2
• 化学式: C₃₃H₅₀O₇
• 分子量: 558.756
• InChiKey: SRYYXXCUHXGLPA-MMWLWAHNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.38
• 重原子数：
  40.0
• 可旋转键数：
  8.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.82
• 拓扑面积：
  91.29
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  allyl ((3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-17-((S)-1-(2-isopentyl-1,3-dioxolan-2-yl)ethyl)-10,13-dimethyl-16-oxo-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) carbonate 在 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 为溶剂， 反应 0.5h， 以87%的产率得到
  参考文献：
  名称：

  Synthesis of biotinylated OSW-1

  摘要：

  OSW-1 is a highly potent anticancer natural saponin with an unknown mode of action. To determine its cellular target(s) biotinylated OSW-1 was successfully synthesized in nine steps. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.07.062
• 作为产物：
  描述：

  氯甲酸烯丙酯 、 (3S,8R,9S,10R,13S,14S,17S)-3,17-Dihydroxy-10,13-dimethyl-17-{(S)-1-[2-(3-methyl-butyl)-[1,3]dioxolan-2-yl]-ethyl}-1,2,3,4,7,8,9,10,11,12,13,14,15,17-tetradecahydro-cyclopenta[a]phenanthren-16-one 在 吡啶 作用下， 以 四氢呋喃 为溶剂， 反应 20.0h， 以84%的产率得到allyl ((3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-17-((S)-1-(2-isopentyl-1,3-dioxolan-2-yl)ethyl)-10,13-dimethyl-16-oxo-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) carbonate
  参考文献：
  名称：

  Synthesis of biotinylated OSW-1

  摘要：

  OSW-1 is a highly potent anticancer natural saponin with an unknown mode of action. To determine its cellular target(s) biotinylated OSW-1 was successfully synthesized in nine steps. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.07.062