Sodium;33-(diaminomethylideneamino)-13-hydroxy-33-[2-[1-hydroxy-3-[11-hydroxy-21-(methylaminomethyl)-7-hexacyclo[13.6.2.13,6.012,22.019,23.010,24]tetracosa-1(21),4,6,8,10(24),13,15,17,19,22-decaenyl]cyclohexyl]-3-phenylpropyl]-7-(hydroxymethyl)-24-methyl-32,41-dioxaoctacyclo[32.2.2.13,18.15,17.127,31.02,20.011,16.023,28]hentetraconta-1(36),11(16),12,14,18,27,29,31(39),34,37-decaen-9-yne-21-sulfonate

• 分子结构分类: 有机化合物 - 木脂素、新木脂素和相关化合物
• 英文名称: Sodium;33-(diaminomethylideneamino)-13-hydroxy-33-[2-[1-hydroxy-3-[11-hydroxy-21-(methylaminomethyl)-7-hexacyclo[13.6.2.13,6.012,22.019,23.010,24]tetracosa-1(21),4,6,8,10(24),13,15,17,19,22-decaenyl]cyclohexyl]-3-phenylpropyl]-7-(hydroxymethyl)-24-methyl-32,41-dioxaoctacyclo[32.2.2.13,18.15,17.127,31.02,20.011,16.023,28]hentetraconta-1(36),11(16),12,14,18,27,29,31(39),34,37-decaen-9-yne-21-sulfonate
• 英文别名: sodium;33-(diaminomethylideneamino)-13-hydroxy-33-[2-[1-hydroxy-3-[11-hydroxy-21-(methylaminomethyl)-7-hexacyclo[13.6.2.13,6.012,22.019,23.010,24]tetracosa-1(21),4,6,8,10(24),13,15,17,19,22-decaenyl]cyclohexyl]-3-phenylpropyl]-7-(hydroxymethyl)-24-methyl-32,41-dioxaoctacyclo[32.2.2.13,18.15,17.127,31.02,20.011,16.023,28]hentetraconta-1(36),11(16),12,14,18,27,29,31(39),34,37-decaen-9-yne-21-sulfonate
• 化学式: C83H87N4NaO9S
• 分子量: 1339.7
• InChiKey: SHUTZPDVVMJELB-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  10.54
• 重原子数：
  98
• 可旋转键数：
  11
• 环数：
  18.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  241
• 氢给体数：
  7
• 氢受体数：
  11