
 CHEMBL390658

267268  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL390658

>  <PubChem CID>
44430602

>  <Formula>
C82H136N28O21

>  <Molecular Weight>
1850.165000

>  <IUPAC Name>


>  <XlogP>
-7.4

>  <Hydrogen Bond Donors>
30

>  <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(CCCNC(=N)N)NC(=O)C(C)(C(C)C)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=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)C(CC2=CC=CC=C2)N

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)NC(C)(C(C)C)C(=O)N[C@@H](CCCNC(=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)[C@H](CC2=CC=CC=C2)N)O

>  <InChI Std. ID>
InChI=1S/C82H136N28O21/c1-43(2)35-56(74(126)99-46(6)68(120)105-58(38-61(87)114)75(127)101-51(66(88)118)29-30-60(86)113)106-71(123)52(25-15-17-31-83)104-73(125)55(28-20-34-94-81(91)92)108-79(131)82(8,44(3)4)110-77(129)59(42-111)107-72(124)53(26-16-18-32-84)103-70(122)54(27-19-33-93-80(89)90)102-67(119)45(5)98-63(116)41-97-78(130)65(47(7)112)109-76(128)57(37-49-23-13-10-14-24-49)100-64(117)40-95-62(115)39-96-69(121)50(85)36-48-21-11-9-12-22-48/h9-14,21-24,43-47,50-59,65,111-112H,15-20,25-42,83-85H2,1-8H3,(H2,86,113)(H2,87,114)(H2,88,118)(H,95,115)(H,96,121)(H,97,130)(H,98,116)(H,99,126)(H,100,117)(H,101,127)(H,102,119)(H,103,122)(H,104,125)(H,105,120)(H,106,123)(H,107,124)(H,108,131)(H,109,128)(H,110,129)(H4,89,90,93)(H4,91,92,94)/t45-,46-,47+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,65-,82?/m0/s1

>  <InChI Key>
CWWCCESEUORKQB-AGNWCVJKSA-N

