22,23,40,44-Tetrahydroxy-24-(hydroxymethyl)-38-[[3-(hydroxymethyl)phenyl]methyl]-2-(3-hydroxypropyl)-35,41-dioxospiro[29,43-dioxa-3,4-dithia-6,8-diazaundecacyclo[28.10.2.17,11.122,28.124,28.01,36.010,18.012,16.012,21.020,25.034,42]pentatetraconta-7(45),10,30,32,34(42),37,39-heptaene-14,2'-cyclopentane]-1'-carbaldehyde

• 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: 22,23,40,44-Tetrahydroxy-24-(hydroxymethyl)-38-[[3-(hydroxymethyl)phenyl]methyl]-2-(3-hydroxypropyl)-35,41-dioxospiro[29,43-dioxa-3,4-dithia-6,8-diazaundecacyclo[28.10.2.17,11.122,28.124,28.01,36.010,18.012,16.012,21.020,25.034,42]pentatetraconta-7(45),10,30,32,34(42),37,39-heptaene-14,2'-cyclopentane]-1'-carbaldehyde
• 英文别名: 22,23,40,44-tetrahydroxy-24-(hydroxymethyl)-38-[[3-(hydroxymethyl)phenyl]methyl]-2-(3-hydroxypropyl)-35,41-dioxospiro[29,43-dioxa-3,4-dithia-6,8-diazaundecacyclo[28.10.2.17,11.122,28.124,28.01,36.010,18.012,16.012,21.020,25.034,42]pentatetraconta-7(45),10,30,32,34(42),37,39-heptaene-14,2'-cyclopentane]-1'-carbaldehyde
• 化学式: C₅₆H₆₄N₂O₁₂S₂
• 分子量: 1021.2
• InChiKey: YXWVTZPTJOLFPZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  72
• 可旋转键数：
  8
• 环数：
  14.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  286
• 氢给体数：
  9
• 氢受体数：
  16