4-[5,44-Bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,2,47,47-tetraoxo-56,58,60,62-tetrakis(4-sulfophenyl)-3,7,10,15,18,23,26,31,34,39,42,46-dodecaoxa-2lambda6,4lambda4,45lambda4,47lambda6,72,73,74-heptathiatridecacyclo[63.2.2.248,51.113,20.121,28.129,36.04,12.06,11.014,19.022,27.030,35.037,45.038,43]tetraheptaconta-1(68),4,6(11),12,14(19),20,22(27),28,30(35),36,38(43),44,48,50,65(69),66,70-heptadecaen-54-yl]benzenesulfonic acid

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二芳基庚烷
• 英文名称: 4-[5,44-Bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,2,47,47-tetraoxo-56,58,60,62-tetrakis(4-sulfophenyl)-3,7,10,15,18,23,26,31,34,39,42,46-dodecaoxa-2lambda6,4lambda4,45lambda4,47lambda6,72,73,74-heptathiatridecacyclo[63.2.2.248,51.113,20.121,28.129,36.04,12.06,11.014,19.022,27.030,35.037,45.038,43]tetraheptaconta-1(68),4,6(11),12,14(19),20,22(27),28,30(35),36,38(43),44,48,50,65(69),66,70-heptadecaen-54-yl]benzenesulfonic acid
• 英文别名: 4-[5,44-bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,2,47,47-tetraoxo-56,58,60,62-tetrakis(4-sulfophenyl)-3,7,10,15,18,23,26,31,34,39,42,46-dodecaoxa-2λ6,4λ4,45λ4,47λ6,72,73,74-heptathiatridecacyclo[63.2.2.248,51.113,20.121,28.129,36.04,12.06,11.014,19.022,27.030,35.037,45.038,43]tetraheptaconta-1(68),4,6(11),12,14(19),20,22(27),28,30(35),36,38(43),44,48,50,65(69),66,70-heptadecaen-54-yl]benzenesulfonic acid
• 化学式: C₉₉H₈₈O₃₅S₁₄
• 分子量: 2286.7
• InChiKey: HZKSAWTZDBWUPM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  14.3
• 重原子数：
  148
• 可旋转键数：
  12
• 环数：
  25.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  717
• 氢给体数：
  5
• 氢受体数：
  42