
 CHEMBL3040658

234239  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3040658

>  <PubChem CID>
72205861

>  <Formula>
C84H116N18O16

>  <Molecular Weight>
1633.962000

>  <IUPAC Name>


>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
17

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)NC(CCCNC(=NC(=O)NCCOCCOCCNC(=O)CCCC(=O)NCCN(CCN)CCNC(=O)CCCC(=O)NCCOCCOCCNC(=O)N=C(N)NCCCC(C(=O)NCC3=CC=C(C=C3)O)NC(=O)C(C4=CC=CC=C4)C5=CC=CC=C5)N)C(=O)NCC6=CC=C(C=C6)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(C(=O)N[C@@H](C(=O)NCC2=CC=C(C=C2)O)CCCN/C(=N\C(=O)NCCOCCOCCNC(=O)CCCC(=O)NCCN(CCNC(=O)CCCC(=O)NCCOCCOCCNC(=O)/N=C(\NCCC[C@@H](NC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)NCC5=CC=C(C=C5)O)/N)CCN)/N)C6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C84H116N18O16/c85-39-48-102(49-42-88-71(105)27-13-29-73(107)90-44-51-115-55-57-117-53-46-94-83(113)100-81(86)92-40-15-25-69(77(109)96-59-61-31-35-67(103)36-32-61)98-79(111)75(63-17-5-1-6-18-63)64-19-7-2-8-20-64)50-43-89-72(106)28-14-30-74(108)91-45-52-116-56-58-118-54-47-95-84(114)101-82(87)93-41-16-26-70(78(110)97-60-62-33-37-68(104)38-34-62)99-80(112)76(65-21-9-3-10-22-65)66-23-11-4-12-24-66/h1-12,17-24,31-38,69-70,75-76,103-104H,13-16,25-30,39-60,85H2,(H,88,105)(H,89,106)(H,90,107)(H,91,108)(H,96,109)(H,97,110)(H,98,111)(H,99,112)(H4,86,92,94,100,113)(H4,87,93,95,101,114)/t69-,70-/m1/s1

>  <InChI Key>
CBBOKHMTVNJLNK-FAECOVEHSA-N

