
 CHEMBL3808523

220226  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3808523

>  <PubChem CID>
127043364

>  <Formula>
C77H106N24O13

>  <Molecular Weight>
1575.850000

>  <IUPAC Name>


>  <XlogP>
0.1

>  <Hydrogen Bond Donors>
26

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
CC1=CC(=CC(=C1CC(C(=O)NC(CCCNC(=N)N)C(=O)NC2CC3=CC=CC=C3CN(C2=O)CCC(=O)NC(CCCNC(=N)N)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC6=CNC7=CC=CC=C76)C(=O)NC(CCCNC(=N)N)C(=O)N)N)C)O

>  <Isomeric SMILES>
CC1=CC(=CC(=C1C[C@@H](C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]2CC3=CC=CC=C3CN(C2=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](CC5=CC=C(C=C5)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC6=CNC7=CC=CC=C76)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)N)C)O

>  <InChI Std. ID>
InChI=1S/C77H106N24O13/c1-42-33-51(104)34-43(2)53(42)39-54(78)66(107)95-58(17-9-30-90-76(84)85)69(110)100-63-37-46-11-3-4-12-47(46)41-101(73(63)114)32-27-64(105)93-57(16-8-29-89-75(82)83)67(108)97-61(36-45-21-25-50(103)26-22-45)71(112)98-60(35-44-19-23-49(102)24-20-44)70(111)96-59(18-10-31-91-77(86)87)68(109)99-62(38-48-40-92-55-14-6-5-13-52(48)55)72(113)94-56(65(79)106)15-7-28-88-74(80)81/h3-6,11-14,19-26,33-34,40,54,56-63,92,102-104H,7-10,15-18,27-32,35-39,41,78H2,1-2H3,(H2,79,106)(H,93,105)(H,94,113)(H,95,107)(H,96,111)(H,97,108)(H,98,112)(H,99,109)(H,100,110)(H4,80,81,88)(H4,82,83,89)(H4,84,85,90)(H4,86,87,91)/t54-,56-,57-,58+,59-,60-,61-,62-,63-/m0/s1

>  <InChI Key>
AXKZYCSDBWHWOZ-NUPJQHTASA-N

