[9-Amino-17,46-dihydroxy-44-(hydroxymethoxy)-5-(2-phenylethyl)-19,37-dioxa-22,23-dithia-10,30-diazaundecacyclo[36.11.1.11,4.125,29.136,39.06,11.015,35.018,34.020,31.042,50.043,48]tripentaconta-6(11),7,9,15,17,32,34,38,40,42(50),43(48),44,46-tridecaen-12-yn-51-yl]methyl acetate

• 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: [9-Amino-17,46-dihydroxy-44-(hydroxymethoxy)-5-(2-phenylethyl)-19,37-dioxa-22,23-dithia-10,30-diazaundecacyclo[36.11.1.11,4.125,29.136,39.06,11.015,35.018,34.020,31.042,50.043,48]tripentaconta-6(11),7,9,15,17,32,34,38,40,42(50),43(48),44,46-tridecaen-12-yn-51-yl]methyl acetate
• 英文别名: [9-amino-17,46-dihydroxy-44-(hydroxymethoxy)-5-(2-phenylethyl)-19,37-dioxa-22,23-dithia-10,30-diazaundecacyclo[36.11.1.11,4.125,29.136,39.06,11.015,35.018,34.020,31.042,50.043,48]tripentaconta-6(11),7,9,15,17,32,34,38,40,42(50),43(48),44,46-tridecaen-12-yn-51-yl]methyl acetate
• 化学式: C₅₉H₆₁N₃O₈S₂
• 分子量: 1004.3
• InChiKey: HTCGGRFEZQJPEP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.4
• 重原子数：
  72
• 可旋转键数：
  8
• 环数：
  12.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  216
• 氢给体数：
  5
• 氢受体数：
  13