
 CHEMBL415781

265267  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL415781

>  <PubChem CID>
44430586

>  <Formula>
C82H134N28O21

>  <Molecular Weight>
1848.149000

>  <IUPAC Name>


>  <XlogP>
-7.9

>  <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)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C1(CCCC1)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=CC=C3)N

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)NCC(=O)NC1(CCCC1)C(=O)N[C@@H](CCCNC(=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](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](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)[C@H](CC3=CC=CC=C3)N)O

>  <InChI Std. ID>
InChI=1S/C82H134N28O21/c1-44(2)36-56(74(126)98-46(4)68(120)105-58(39-61(87)114)75(127)101-51(66(88)118)28-29-60(86)113)106-71(123)52(24-12-16-32-83)103-70(122)54(26-18-34-93-80(89)90)102-67(119)45(3)99-77(129)59(43-111)107-72(124)53(25-13-17-33-84)104-73(125)55(27-19-35-94-81(91)92)108-79(131)82(30-14-15-31-82)110-64(117)42-97-78(130)65(47(5)112)109-76(128)57(38-49-22-10-7-11-23-49)100-63(116)41-95-62(115)40-96-69(121)50(85)37-48-20-8-6-9-21-48/h6-11,20-23,44-47,50-59,65,111-112H,12-19,24-43,83-85H2,1-5H3,(H2,86,113)(H2,87,114)(H2,88,118)(H,95,115)(H,96,121)(H,97,130)(H,98,126)(H,99,129)(H,100,116)(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,110,117)(H4,89,90,93)(H4,91,92,94)/t45-,46-,47+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,65-/m0/s1

>  <InChI Key>
PZFVLGKDPRXKDF-HUMMYGFGSA-N

