InChIKey | AAHPBNWQFWCVRN-OCGNHMAPSA-N |
---|---|
Inchi | 1S/C51H85N17O17/c1-5-27(4)42(67-47(80)32(18-36(55)70)65-45(78)33(19-40(74)75)63-43(76)29(54)11-6-8-14-52)49(82)62-30(12-7-9-15-53)44(77)64-31(17-28-20-56-25-60-28)46(79)66-41(26(2)3)50(83)68-16-10-13-35(68)48(81)59-22-38(72)57-21-37(71)58-23-39(73)61-34(24-69)51(84)85/h20,25-27,29-35,41-42,69H,5-19,21-24,52-54H2,1-4H3,(H2,55,70)(H,56,60)(H,57,72)(H,58,71)(H,59,81)(H,61,73)(H,62,82)(H,63,76)(H,64,77)(H,65,78)(H,66,79)(H,67,80)(H,74,75)(H,84,85)/t27-,29-,30-,31-,32-,33-,34-,35-,41-,42-/m0/s1 |
SMILES | O=C([C@H](C(C)C)NC([C@H](CC1=CN=CN1)NC([C@H](CCCCN)NC([C@H]([C@@H](C)CC)NC([C@H](CC(N)=O)NC([C@H](CC(=O)O)NC([C@H](CCCCN)N)=O)=O)=O)=O)=O)=O)N1CCC[C@H]1C(NCC(NCC(NCC(N[C@H](C(=O)O)CO)=O)=O)=O)=O |
氢键供体数量 | 19 |
---|---|
氢键受体数量 | 26 |
可旋转化学键数量 | 40 |
重原子数量 | 92 |
复杂度 | 2420 |
拓扑分子极性表面积 | 593 |