InChIKey | GGAKLYWEFZCVIT-TVEKFXMRSA-N |
---|---|
Inchi | 1S/C78H106N18O9/c79-38-18-13-30-57(84)71(98)90-62(35-15-20-40-81)73(100)93-66(44-52-47-87-59-32-11-8-28-55(52)59)76(103)95-65(43-51-46-86-58-31-10-7-27-54(51)58)75(102)92-63(36-16-21-41-82)72(99)91-64(37-17-22-42-83)74(101)94-67(45-53-48-88-60-33-12-9-29-56(53)60)77(104)96-69(78(105)89-61(70(85)97)34-14-19-39-80)68(49-23-3-1-4-24-49)50-25-5-2-6-26-50/h1-12,23-29,31-33,46-48,57,61-69,86-88H,13-22,30,34-45,79-84H2,(H2,85,97)(H,89,105)(H,90,98)(H,91,99)(H,92,102)(H,93,100)(H,94,101)(H,95,103)(H,96,104)/t57-,61-,62-,63-,64-,65-,66-,67-,69-/m0/s1 |
SMILES | O=C([C@]([H])(C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)N([H])C([C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])N([H])C([C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])N([H])C([C@]([H])(C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)N([H])C([C@]([H])(C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)N([H])C([C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])N([H])C([C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])N([H])[H])=O)=O)=O)=O)=O)=O)N([H])[C@]([H])(C(N([H])[C@]([H])(C(N([H])[H])=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])=O)C([H])(C1C([H])=C([H])C([H])=C([H])C=1[H])C1C([H])=C([H])C([H])=C([H])C=1[H] |
氢键供体数量 | 18 |
---|---|
氢键受体数量 | 15 |
可旋转化学键数量 | 46 |
重原子数量 | 105 |
复杂度 | 2670 |
拓扑分子极性表面积 | 479 |