
 CHEMBL398224

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

>  <Chemical Name>
CHEMBL398224

>  <PubChem CID>
44430606

>  <Formula>
C82H136N28O21

>  <Molecular Weight>
1850.165000

>  <IUPAC Name>


>  <XlogP>
-7.3

>  <Hydrogen Bond Donors>
30

>  <Hydrogen Bond Acceptors>
26

>  <Canonical SMILES>
CCC(CC)(C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)N)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>
CCC(CC)(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](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)N

>  <InChI Std. ID>
InChI=1S/C82H136N28O21/c1-8-82(9-2,79(131)108-55(29-21-35-94-81(91)92)73(125)104-52(26-16-18-32-83)71(123)106-56(36-44(3)4)74(126)99-46(6)68(120)105-58(39-61(87)114)75(127)101-51(66(88)118)30-31-60(86)113)110-77(129)59(43-111)107-72(124)53(27-17-19-33-84)103-70(122)54(28-20-34-93-80(89)90)102-67(119)45(5)98-63(116)42-97-78(130)65(47(7)112)109-76(128)57(38-49-24-14-11-15-25-49)100-64(117)41-95-62(115)40-96-69(121)50(85)37-48-22-12-10-13-23-48/h10-15,22-25,44-47,50-59,65,111-112H,8-9,16-21,26-43,83-85H2,1-7H3,(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-/m0/s1

>  <InChI Key>
PPMARJUWOHYRTM-HUMMYGFGSA-N

