
 CHEMBL394588

273274  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL394588

>  <PubChem CID>
44430607

>  <Formula>
C84H140N28O21

>  <Molecular Weight>
1878.219000

>  <IUPAC Name>


>  <XlogP>
-6.6

>  <Hydrogen Bond Donors>
30

>  <Hydrogen Bond Acceptors>
26

>  <Canonical SMILES>
CCCC(CCC)(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>
CCCC(CCC)(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/C84H140N28O21/c1-8-32-84(33-9-2,81(133)110-57(29-21-37-96-83(93)94)75(127)106-54(26-16-18-34-85)73(125)108-58(38-46(3)4)76(128)101-48(6)70(122)107-60(41-63(89)116)77(129)103-53(68(90)120)30-31-62(88)115)112-79(131)61(45-113)109-74(126)55(27-17-19-35-86)105-72(124)56(28-20-36-95-82(91)92)104-69(121)47(5)100-65(118)44-99-80(132)67(49(7)114)111-78(130)59(40-51-24-14-11-15-25-51)102-66(119)43-97-64(117)42-98-71(123)52(87)39-50-22-12-10-13-23-50/h10-15,22-25,46-49,52-61,67,113-114H,8-9,16-21,26-45,85-87H2,1-7H3,(H2,88,115)(H2,89,116)(H2,90,120)(H,97,117)(H,98,123)(H,99,132)(H,100,118)(H,101,128)(H,102,119)(H,103,129)(H,104,121)(H,105,124)(H,106,127)(H,107,122)(H,108,125)(H,109,126)(H,110,133)(H,111,130)(H,112,131)(H4,91,92,95)(H4,93,94,96)/t47-,48-,49+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,67-/m0/s1

>  <InChI Key>
JENNWJUBRFQDHR-OGOMZNDHSA-N

