InChIKey | USGGLBHJJYVLEN-WEYOJKFFSA-N |
---|---|
Inchi | 1S/C136H195N35O33/c1-71(2)111(135(203)204)167-121(189)94(42-20-25-57-141)155-119(187)95(43-26-58-146-136(144)145)156-117(185)92(40-18-23-55-139)153-116(184)91(39-17-22-54-138)154-118(186)93(41-19-24-56-140)158-130(198)106-44-27-59-171(106)134(202)99(45-49-107(143)176)160-129(197)105(70-172)166-127(195)101(61-76-66-148-87-35-12-7-29-81(76)87)161-120(188)96(46-50-108(177)178)159-131(199)112(72(3)173)170-128(196)104(64-79-69-151-90-38-15-10-32-84(79)90)163-126(194)103(63-78-68-150-89-37-14-9-31-83(78)89)165-133(201)114(74(5)175)169-123(191)98(48-52-110(181)182)157-124(192)100(60-75-65-147-86-34-11-6-28-80(75)86)162-125(193)102(62-77-67-149-88-36-13-8-30-82(77)88)164-132(200)113(73(4)174)168-122(190)97(47-51-109(179)180)152-115(183)85(142)33-16-21-53-137/h6-15,28-32,34-38,65-69,71-74,85,91-106,111-114,147-151,172-175H,16-27,33,39-64,70,137-142H2,1-5H3,(H2,143,176)(H,152,183)(H,153,184)(H,154,186)(H,155,187)(H,156,185)(H,157,192)(H,158,198)(H,159,199)(H,160,197)(H,161,188)(H,162,193)(H,163,194)(H,164,200)(H,165,201)(H,166,195)(H,167,189)(H,168,190)(H,169,191)(H,170,196)(H,177,178)(H,179,180)(H,181,182)(H,203,204)(H4,144,145,146)/t72-,73-,74-,85+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,111+,112+,113+,114+/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])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])C([H])([H])C(=O)O[H])N([H])C([C@]([H])([C@@]([H])(C([H])([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([H])C2=C([H])C([H])=C([H])C([H])=C12)N([H])C([C@]([H])([C@@]([H])(C([H])([H])[H])O[H])N([H])C([C@]([H])(C([H])([H])C([H])([H])C(=O)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([H])C2=C([H])C([H])=C([H])C([H])=C12)N([H])C([C@]([H])([C@@]([H])(C([H])([H])[H])O[H])N([H])C([C@]([H])(C([H])([H])C([H])([H])C(=O)O[H])N([H])C([C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])N([H])[H])=O)=O)=O)=O)=O)=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])(C(N([H])[C@]([H])(C(N([H])[C@]([H])(C(N([H])[C@]([H])(C(N([H])[C@]([H])(C(N([H])[C@]([H])(C(=O)O[H])C([H])(C([H])([H])[H])C([H])([H])[H])=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])=O)C([H])([H])C([H])([H])C([H])([H])N([H])/C(=N/[H])/N([H])[H])=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])=O |
氢键供体数量 | 42 |
---|---|
氢键受体数量 | 40 |
可旋转化学键数量 | 92 |
重原子数量 | 204 |
复杂度 | 6440 |
疏水参数计算参考值(XlogP) | -12.7 |
拓扑分子极性表面积 | 1140 |