Inchi | 1S/C31H46N2O8/c1-2-32-30(36)16-10-4-3-9-15-26-27(29(35)23-28(26)34)21-20-25(19-18-24-13-7-5-8-14-24)41-31(37)17-11-6-12-22-40-33(38)39/h3,5,7-9,13-14,20-21,25-29,34-35H,2,4,6,10-12,15-19,22-23H2,1H3,(H,32,36)/b9-3-,21-20+/t25-,26+,27+,28-,29+/m0/s1 |
InChIKey | NTQMJNDRYSYWNJ-BPXWCPHMSA-N |
SMILES | O([H])[C@@]1([H])C([H])([H])[C@]([H])([C@]([H])(/C(/[H])=C(\[H])/[C@]([H])(C([H])([H])C([H])([H])C2C([H])=C([H])C([H])=C([H])C=2[H])OC(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])O[N+](=O)[O-])=O)[C@@]1([H])C([H])([H])/C(/[H])=C(/[H])\C([H])([H])C([H])([H])C([H])([H])C(N([H])C([H])([H])C([H])([H])[H])=O)O[H] |
氢键供体数量 | 3 |
氢键受体数量 | 8 |
重原子数量 | 41 |
可旋转化学键数量 | 20 |
复杂度 | 821 |
疏水参数计算参考值(XlogP) | 4.7 |
拓扑分子极性表面积 | 151 |