(1S,3R,4S,8R,9R,11R,13R,25R,26S,27S,28R,30S,32S,33R,34R,36R)-36-[[(3aR,4S,6S,7S,7aR)-7-hydroxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-26,27,33-trihydroxy-6,6,9,28,34-pentamethyl-13-pentyl-2,5,7,10,12,24,29,31,35-nonaoxapentacyclo[30.3.1.03,11.04,8.025,30]hexatriacontan-23-one | 116446-44-7

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: (1S,3R,4S,8R,9R,11R,13R,25R,26S,27S,28R,30S,32S,33R,34R,36R)-36-[[(3aR,4S,6S,7S,7aR)-7-hydroxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-26,27,33-trihydroxy-6,6,9,28,34-pentamethyl-13-pentyl-2,5,7,10,12,24,29,31,35-nonaoxapentacyclo[30.3.1.03,11.04,8.025,30]hexatriacontan-23-one
• CAS: 116446-44-7
• 化学式: C₄₆H₇₈O₁₈
• 分子量: 919.115
• InChiKey: IHDYLPUMPHAYPB-UMVCGQNSSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  64
• 可旋转键数：
  6
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.98
• 拓扑面积：
  218
• 氢给体数：
  4
• 氢受体数：
  18

反应信息

• 作为反应物：
  描述：

  (1S,3R,4S,8R,9R,11R,13R,25R,26S,27S,28R,30S,32S,33R,34R,36R)-36-[[(3aR,4S,6S,7S,7aR)-7-hydroxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-26,27,33-trihydroxy-6,6,9,28,34-pentamethyl-13-pentyl-2,5,7,10,12,24,29,31,35-nonaoxapentacyclo[30.3.1.03,11.04,8.025,30]hexatriacontan-23-one 、 乙酸酐 以 吡啶 为溶剂， 以3 mg的产率得到[(1S,3R,4S,8R,9R,11R,13R,25R,26S,27R,28R,30S,32S,33R,34R,36R)-36-[[(3aR,4S,6S,7S,7aR)-7-acetyloxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-26,27-diacetyloxy-6,6,9,28,34-pentamethyl-23-oxo-13-pentyl-2,5,7,10,12,24,29,31,35-nonaoxapentacyclo[30.3.1.03,11.04,8.025,30]hexatriacontan-33-yl] acetate
  参考文献：
  名称：

  Noda, Naoki; Nishi, Masatoshi; Miyahara, Kazumoto, Chemical and pharmaceutical bulletin, 1988, vol. 36, # 5, p. 1707 - 1713

  摘要：

  DOI：
• 作为产物：
  描述：

  (1S,3S,5R,6S,7S,8R,20R,22R,24R,25S,26S,27R,29S,31R,32R,33R)-6,7,25,26,32-pentahydroxy-5,24,31-trimethyl-20-pentyl-33-[(2S,3R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.03,8.022,27]tritriacontan-10-one 、 2,2-二甲氧基丙烷 生成 (1S,3R,4S,8R,9R,11R,13R,25R,26S,27S,28R,30S,32S,33R,34R,36R)-36-[[(3aR,4S,6S,7S,7aR)-7-hydroxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-26,27,33-trihydroxy-6,6,9,28,34-pentamethyl-13-pentyl-2,5,7,10,12,24,29,31,35-nonaoxapentacyclo[30.3.1.03,11.04,8.025,30]hexatriacontan-23-one
  参考文献：
  名称：

  NODA, NAOKI;NISHI, MASATOSHI;MIYAHARA, KAZUMOTO;KAWASAKI, TOSHIO, CHEM. AND PHARM. BULL., 36,(1988) N 5, C. 1707-1713

  摘要：

  DOI：