InChIKey | QINANNBSRCDUOK-PCMWHEESSA-N |
---|---|
Inchi | 1S/C55H74N14O13/c1-5-58-54(81)44-11-8-20-69(44)55(82)38(16-18-45(56)72)63-50(77)39(21-29(2)3)64-47(74)30(4)61-49(76)40(22-31-12-14-34(71)15-13-31)65-53(80)43(27-70)68-51(78)41(23-32-25-59-36-10-7-6-9-35(32)36)66-52(79)42(24-33-26-57-28-60-33)67-48(75)37-17-19-46(73)62-37/h6-7,9-10,12-15,25-26,28-30,37-44,59,70-71H,5,8,11,16-24,27H2,1-4H3,(H2,56,72)(H,57,60)(H,58,81)(H,61,76)(H,62,73)(H,63,77)(H,64,74)(H,65,80)(H,66,79)(H,67,75)(H,68,78)/t30-,37+,38+,39+,40+,41+,42+,43+,44+/m1/s1 |
SMILES | O=C([C@]([H])(C([H])([H])C([H])([H])C(N([H])[H])=O)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])[H])N([H])C([C@]([H])(C([H])([H])C1C([H])=C([H])C(=C([H])C=1[H])O[H])N([H])C([C@]([H])(C([H])([H])O[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=C([H])N1[H])N([H])C([C@]1([H])C([H])([H])C([H])([H])C(N1[H])=O)=O)=O)=O)=O)=O)=O)=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(N([H])C([H])([H])C([H])([H])[H])=O |
LogP | 1.84180 |
---|---|
PSA | 410.23000 |
精确分子量 | 1138.56000 |
---|---|
氢键供体数量 | 14 |
氢键受体数量 | 14 |
可旋转化学键数量 | 29 |
同位素质量 | 1138.55597847g/mol |
重原子数量 | 82 |
复杂度 | 2270 |
同位素原子数量 | 0 |
确定原子立构中心数量 | 9 |
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) | -0.5 |
拓扑分子极性表面积 | 410 |
PubChemId | 90472057 |
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