
 CHEMBL3422516

255260  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3422516

>  <PubChem CID>
118735685

>  <Formula>
C89H128N20O18

>  <Molecular Weight>
1766.125000

>  <IUPAC Name>


>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
21

>  <Hydrogen Bond Acceptors>
21

>  <Canonical SMILES>
CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCCC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC3=CC=CC=C3)C(=O)NCC4=CN(N=N4)C(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)N)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C)C(=O)O

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)NCC4=CN(N=N4)[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC5=CC=C(C=C5)O)C(=O)N)NC(=O)[C@H](CC6=CC=C(C=C6)O)NC(=O)C)C(=O)O

>  <InChI Std. ID>
InChI=1S/C89H128N20O18/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-32-78(116)99-68(88(126)127)41-42-77(115)94-43-24-23-30-66(100-83(121)71(98-56(4)111)48-59-35-39-63(113)40-36-59)82(120)104-72(49-60-51-96-65-29-22-21-28-64(60)65)84(122)105-73(50-76(90)114)85(123)106-74(54-110)86(124)103-70(47-57-26-18-17-19-27-57)80(118)97-52-61-53-109(108-107-61)75(45-55(2)3)87(125)101-67(31-25-44-95-89(92)93)81(119)102-69(79(91)117)46-58-33-37-62(112)38-34-58/h17-19,21-22,26-29,33-40,51,53,55,66-75,96,110,112-113H,5-16,20,23-25,30-32,41-50,52,54H2,1-4H3,(H2,90,114)(H2,91,117)(H,94,115)(H,97,118)(H,98,111)(H,99,116)(H,100,121)(H,101,125)(H,102,119)(H,103,124)(H,104,120)(H,105,122)(H,106,123)(H,126,127)(H4,92,93,95)/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-/m0/s1

>  <InChI Key>
CAISYDPFFGMQNA-AUUUUFBLSA-N

