Inchi | 1S/C39H54N6O8/c1-23(2)20-29(35(48)42-30(22-25-10-6-5-7-11-25)37(50)45-19-9-13-32(45)39(52)53)41-36(49)31-12-8-18-44(31)38(51)33(24(3)4)43-34(47)28(40)21-26-14-16-27(46)17-15-26/h5-7,10-11,14-17,23-24,28-33,46H,8-9,12-13,18-22,40H2,1-4H3,(H,41,49)(H,42,48)(H,43,47)(H,52,53) |
InChIKey | QTYZNTWRRUCNOO-UHFFFAOYSA-N |
SMILES | O=C(C([H])(C([H])(C([H])([H])[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])[H])=O)N1C([H])([H])C([H])([H])C([H])([H])C1([H])C(N([H])C([H])(C(N([H])C([H])(C([H])([H])C1C([H])=C([H])C([H])=C([H])C=1[H])C(N1C([H])([H])C([H])([H])C([H])([H])C1([H])C(=O)O[H])=O)=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])=O |
氢键供体数量 | 6 |
氢键受体数量 | 9 |
重原子数量 | 53 |
可旋转化学键数量 | 16 |
复杂度 | 1280 |
疏水参数计算参考值(XlogP) | 1.5 |
拓扑分子极性表面积 | 212 |