27-[[4,5-Dihydroxy-5-methyl-6-[2,4,8,14,18,21,23,28,29,30,31,33,37,38,41,44,45,47-octadecahydroxy-9,16,25,39-tetramethyl-50-[4-methyl-8-[2,3,6,7-tetrahydroxy-4-methyl-7-[4,5,6-trihydroxy-6-[(4,5,6-trihydroxy-10-methyl-2-oxo-8-sulfooxypentadecyl)amino]oxan-2-yl]heptyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-36-sulfooxypentaconta-5,9,11,15,19,26,42-heptaenyl]oxane-2-carbonyl]amino]-3,5,7,11,12,15,17,21-octahydroxy-18-methylheptacosa-9,13,19,23,25-pentaenoic acid

• 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: 27-[[4,5-Dihydroxy-5-methyl-6-[2,4,8,14,18,21,23,28,29,30,31,33,37,38,41,44,45,47-octadecahydroxy-9,16,25,39-tetramethyl-50-[4-methyl-8-[2,3,6,7-tetrahydroxy-4-methyl-7-[4,5,6-trihydroxy-6-[(4,5,6-trihydroxy-10-methyl-2-oxo-8-sulfooxypentadecyl)amino]oxan-2-yl]heptyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-36-sulfooxypentaconta-5,9,11,15,19,26,42-heptaenyl]oxane-2-carbonyl]amino]-3,5,7,11,12,15,17,21-octahydroxy-18-methylheptacosa-9,13,19,23,25-pentaenoic acid
• 英文别名: 27-[[4,5-dihydroxy-5-methyl-6-[2,4,8,14,18,21,23,28,29,30,31,33,37,38,41,44,45,47-octadecahydroxy-9,16,25,39-tetramethyl-50-[4-methyl-8-[2,3,6,7-tetrahydroxy-4-methyl-7-[4,5,6-trihydroxy-6-[(4,5,6-trihydroxy-10-methyl-2-oxo-8-sulfooxypentadecyl)amino]oxan-2-yl]heptyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-36-sulfooxypentaconta-5,9,11,15,19,26,42-heptaenyl]oxane-2-carbonyl]amino]-3,5,7,11,12,15,17,21-octahydroxy-18-methylheptacosa-9,13,19,23,25-pentaenoic acid
• 化学式: C₁₂₈H₂₂₂N₂O₅₄S₂
• 分子量: 2717.2
• InChiKey: HXEDXMXJRAECNP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -6.1
• 重原子数：
  186
• 可旋转键数：
  94
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.79
• 拓扑面积：
  1050
• 氢给体数：
  43
• 氢受体数：
  55