MDL | MFCD09250872 |
---|---|
InChIKey | WMTUWZOBAVPERW-VZYQMWHSSA-N |
Inchi | 1S/C89H152N22O15/c1-14-56(12)75(87(124)98-50-72(112)99-57(13)77(114)109-73(54(8)9)89(126)108-69(46-53(6)7)83(120)103-65(37-23-28-42-93)81(118)110-74(55(10)11)88(125)104-67(76(96)113)44-51(2)3)111-82(119)66(38-24-29-43-94)100-79(116)63(35-21-26-40-91)101-85(122)70(47-58-30-16-15-17-31-58)107-84(121)68(45-52(4)5)106-80(117)64(36-22-27-41-92)102-86(123)71(105-78(115)61(95)33-20-25-39-90)48-59-49-97-62-34-19-18-32-60(59)62/h15-19,30-32,34,49,51-57,61,63-71,73-75,97H,14,20-29,33,35-48,50,90-95H2,1-13H3,(H2,96,113)(H,98,124)(H,99,112)(H,100,116)(H,101,122)(H,102,123)(H,103,120)(H,104,125)(H,105,115)(H,106,117)(H,107,121)(H,108,126)(H,109,114)(H,110,118)(H,111,119)/t56-,57-,61-,63-,64-,65-,66-,67-,68-,69-,70-,71-,73-,74-,75-/m0/s1 |
SMILES | O=C([C@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])N([H])C([C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])N([H])C([C@]([H])(C([H])([H])[H])N([H])C(C([H])([H])N([H])C([C@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([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])C([H])([H])C([H])([H])C([H])([H])N([H])[H])N([H])C([C@]([H])(C([H])([H])C1C([H])=C([H])C([H])=C([H])C=1[H])N([H])C([C@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([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])C([H])([H])C([H])([H])C([H])([H])N([H])[H])N([H])[H])=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)N([H])[C@]([H])(C(N([H])[C@]([H])(C(N([H])[C@]([H])(C(N([H])[H])=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])=O)C([H])(C([H])([H])[H])C([H])([H])[H])=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H] |
LogP | 10.72030 |
---|---|
PSA | 622.40000 |
精确分子量 | 1769.18000 |
---|---|
氢键供体数量 | 22 |
氢键受体数量 | 21 |
可旋转化学键数量 | 63 |
同位素质量 | 1769.18075223 g/mol |
重原子数量 | 126 |
复杂度 | 3380 |
同位素原子数量 | 0 |
确定原子立构中心数量 | 15 |
不确定原子立构中心数量 | 0 |
确定化学键立构中心数量 | 0 |
不确定化学键立构中心数量 | 0 |
共价键单元数量 | 1 |
疏水参数计算参考值(XlogP) | 3.7 |
拓扑分子极性表面积 | 622 |
分子量 | 1770.3 |
PubChemId | 9833894 |
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