acetic acid 3,4-diacetoxy-11-(tert-butyl-dimethyl-silanyloxy)-17-[2-(tert-butyl-dimethyl-silanyloxy)-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl ester | 358681-34-2

• 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: acetic acid 3,4-diacetoxy-11-(tert-butyl-dimethyl-silanyloxy)-17-[2-(tert-butyl-dimethyl-silanyloxy)-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl ester
• CAS: 358681-34-2
• 化学式: C₄₅H₈₀O₈Si₂
• 分子量: 805.296
• InChiKey: SNBCAKDHHCHQHV-SNQJLYNSSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.04
• 重原子数：
  55.0
• 可旋转键数：
  12.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.89
• 拓扑面积：
  97.36
• 氢给体数：
  0.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  acetic acid 3,4-diacetoxy-11-(tert-butyl-dimethyl-silanyloxy)-17-[2-(tert-butyl-dimethyl-silanyloxy)-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl ester 在 氟化氢吡啶 作用下， 以 四氢呋喃 为溶剂， 反应 24.0h， 以84%的产率得到agosterol A
  参考文献：
  名称：

  Total Synthesis of Agosterol A: an MDR-Modulator from a Marine Sponge

  摘要：

  The first total synthesis of agosterol A, a modulator of multidrug resistance (MDR) mediated by P-gp and MRP1, and isolated from a marine sponge, was achieved from ergosterol by utilizing a regioselective epoxy-cleavage reaction and regioselective dehydroxylation as the key reactions.

  DOI：

  10.1002/1521-3765(20010618)7:12<2663::aid-chem26630>3.0.co;2-u
• 作为产物：
  描述：

  在 吡啶 、 四丁基氟化铵 作用下， 以 四氢呋喃 为溶剂， 反应 48.0h， 生成 acetic acid 3,4-diacetoxy-11-(tert-butyl-dimethyl-silanyloxy)-17-[2-(tert-butyl-dimethyl-silanyloxy)-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl ester
  参考文献：
  名称：

  Total Synthesis of Agosterol A: an MDR-Modulator from a Marine Sponge

  摘要：

  The first total synthesis of agosterol A, a modulator of multidrug resistance (MDR) mediated by P-gp and MRP1, and isolated from a marine sponge, was achieved from ergosterol by utilizing a regioselective epoxy-cleavage reaction and regioselective dehydroxylation as the key reactions.

  DOI：

  10.1002/1521-3765(20010618)7:12<2663::aid-chem26630>3.0.co;2-u