L-Alanine, N-(((((5S)-2,3-di-O-acetyl-5-C-(((3-beta,20-beta(S))-20-((((2-methoxy-1-methyl-2-oxoethyl)amino)carbonyl)amino)-11-oxo-30-norolean-12-en-3-yl)oxy)-4-O-((5S)-(5R*(R*)))-2,3,4-tri-O-acetyl-5-C-((((2-methoxy-1-methyl-2-oxoethyl)amino)carbonyl)amino)-beta-D-xylopyranosyl)-beta-L-xylopyranosyl)amino)carbonyl)-, methyl ester | 96236-61-2

• 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: L-Alanine, N-(((((5S)-2,3-di-O-acetyl-5-C-(((3-beta,20-beta(S))-20-((((2-methoxy-1-methyl-2-oxoethyl)amino)carbonyl)amino)-11-oxo-30-norolean-12-en-3-yl)oxy)-4-O-((5S)-(5R*(R*)))-2,3,4-tri-O-acetyl-5-C-((((2-methoxy-1-methyl-2-oxoethyl)amino)carbonyl)amino)-beta-D-xylopyranosyl)-beta-L-xylopyranosyl)amino)carbonyl)-, methyl ester
• 英文别名: methyl (2S)-2-[[(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoylamino]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-diacetyloxy-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoylamino]oxan-2-yl]oxyoxan-2-yl]carbamoylamino]propanoate
• CAS: 96236-61-2
• 化学式: C₆₄H₉₆N₆O₂₄
• 分子量: 1333.5
• InChiKey: KFVREFPNQODUCK-OJSNWLMTSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  94
• 可旋转键数：
  26
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.78
• 拓扑面积：
  388
• 氢给体数：
  6
• 氢受体数：
  24