
 CHEMBL411621

258259  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL411621

>  <PubChem CID>
44327819

>  <Formula>
C79H130N28O21

>  <Molecular Weight>
1808.084000

>  <IUPAC Name>


>  <XlogP>
-9.3

>  <Hydrogen Bond Donors>
28

>  <Hydrogen Bond Acceptors>
26

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(C)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)CNCC2=CC=CC=C2

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)CNCC2=CC=CC=C2)O

>  <InChI Std. ID>
InChI=1S/C79H130N28O21/c1-42(2)33-54(73(124)96-45(5)68(119)104-56(35-59(83)111)74(125)99-49(65(84)116)27-28-58(82)110)105-71(122)50(23-13-15-29-80)102-70(121)53(26-18-32-91-79(87)88)101-67(118)44(4)97-76(127)57(41-108)106-72(123)51(24-14-16-30-81)103-69(120)52(25-17-31-90-78(85)86)100-66(117)43(3)95-62(114)40-94-77(128)64(46(6)109)107-75(126)55(34-47-19-9-7-10-20-47)98-63(115)39-93-61(113)38-92-60(112)37-89-36-48-21-11-8-12-22-48/h7-12,19-22,42-46,49-57,64,89,108-109H,13-18,23-41,80-81H2,1-6H3,(H2,82,110)(H2,83,111)(H2,84,116)(H,92,112)(H,93,113)(H,94,128)(H,95,114)(H,96,124)(H,97,127)(H,98,115)(H,99,125)(H,100,117)(H,101,118)(H,102,121)(H,103,120)(H,104,119)(H,105,122)(H,106,123)(H,107,126)(H4,85,86,90)(H4,87,88,91)/t43-,44-,45-,46+,49-,50-,51-,52-,53-,54-,55-,56-,57-,64-/m0/s1

>  <InChI Key>
SEIZBKXEAQKUCS-LAZOKAPKSA-N

