Inchi | 1S/C72H101N17O26/c1-5-6-7-8-9-10-11-22-53(93)81-44(25-38-31-76-42-20-15-13-17-39(38)42)66(108)84-45(27-52(75)92)67(109)86-48(30-59(102)103)68(110)89-61-37(4)115-72(114)49(26-51(91)40-18-12-14-19-41(40)74)87-71(113)60(35(2)24-56(96)97)88-69(111)50(34-90)82-55(95)32-77-63(105)46(28-57(98)99)83-62(104)36(3)79-65(107)47(29-58(100)101)85-64(106)43(21-16-23-73)80-54(94)33-78-70(61)112/h12-15,17-20,31,35-37,43-50,60-61,76,90H,5-11,16,21-30,32-34,73-74H2,1-4H3,(H2,75,92)(H,77,105)(H,78,112)(H,79,107)(H,80,94)(H,81,93)(H,82,95)(H,83,104)(H,84,108)(H,85,106)(H,86,109)(H,87,113)(H,88,111)(H,89,110)(H,96,97)(H,98,99)(H,100,101)(H,102,103) |
InChIKey | DOAKLVKFURWEDJ-UHFFFAOYSA-N |
SMILES | O1C(C([H])(C([H])([H])C(C2=C([H])C([H])=C([H])C([H])=C2N([H])[H])=O)N([H])C(C([H])(C([H])(C([H])([H])[H])C([H])([H])C(=O)O[H])N([H])C(C([H])(C([H])([H])O[H])N([H])C(C([H])([H])N([H])C(C([H])(C([H])([H])C(=O)O[H])N([H])C(C([H])(C([H])([H])[H])N([H])C(C([H])(C([H])([H])C(=O)O[H])N([H])C(C([H])(C([H])([H])C([H])([H])C([H])([H])N([H])[H])N([H])C(C([H])([H])N([H])C(C([H])(C1([H])C([H])([H])[H])N([H])C(C([H])(C([H])([H])C(=O)O[H])N([H])C(C([H])(C([H])([H])C(N([H])[H])=O)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])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O |
精确分子量 | 1619.71000 |
同位素质量 | 1619.71036639 g/mol |
同位素原子数量 | 0 |
氢键供体数量 | 22 |
氢键受体数量 | 28 |
重原子数量 | 115 |
可旋转化学键数量 | 35 |
复杂度 | 3480 |
共价键单元数量 | 1 |
确定原子立构中心数量 | 10 |
不确定原子立构中心数量 | 3 |
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 |
疏水参数计算参考值(XlogP) | -5.1 |
拓扑分子极性表面积 | 702 |
分子量 | 1620.7 |
熔点 | 202-204°C |
沸点 | 2078.2°C at 760 mmHg |
闪点 | 87℃ |
溶解度 | methanol: soluble5mg/mL |
PSA | 702.02000 |
LogP | 0.88280 |
最大波长(λmax) | 260nm(EtOH)(lit.) |
Merck | 14,2823 |