
 CHEMBL3122125

259263  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3122125

>  <PubChem CID>
76310862

>  <Formula>
C82H126N22O27S2

>  <Molecular Weight>
1916.157000

>  <IUPAC Name>


>  <XlogP>
-14.6

>  <Hydrogen Bond Donors>
26

>  <Hydrogen Bond Acceptors>
35

>  <Canonical SMILES>
CCCCC(C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC1CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC2=CC=C(C=C2)O)CC3=CNC4=CC=CC=C43)CCCCN)C(C)O)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NCC(=O)O)NC(=O)CNC(=O)C(C)NC(=O)CN5CCN(CCN(CCN(CC5)CC(=O)O)CC(=O)O)CC(=O)O

>  <Isomeric SMILES>
CCCC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC2=CC=C(C=C2)O)CC3=CNC4=CC=CC=C43)CCCCN)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)CN5CCN(CCN(CCN(CC5)CC(=O)O)CC(=O)O)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C82H126N22O27S2/c1-5-6-14-53(90-63(110)36-87-71(120)45(2)89-64(111)38-101-24-26-102(39-66(114)115)28-30-104(41-68(118)119)31-29-103(27-25-101)40-67(116)117)73(122)91-54(16-9-11-22-83)74(123)95-58(34-62(85)109)78(127)97-60-43-132-133-44-61(80(129)100-69(46(3)106)81(130)96-59(42-105)72(121)88-37-65(112)113)98-82(131)70(47(4)107)99-75(124)55(17-10-12-23-84)92-77(126)57(33-49-35-86-52-15-8-7-13-51(49)52)94-76(125)56(93-79(60)128)32-48-18-20-50(108)21-19-48/h7-8,13,15,18-21,35,45-47,53-61,69-70,86,105-108H,5-6,9-12,14,16-17,22-34,36-44,83-84H2,1-4H3,(H2,85,109)(H,87,120)(H,88,121)(H,89,111)(H,90,110)(H,91,122)(H,92,126)(H,93,128)(H,94,125)(H,95,123)(H,96,130)(H,97,127)(H,98,131)(H,99,124)(H,100,129)(H,112,113)(H,114,115)(H,116,117)(H,118,119)/t45-,46+,47+,53-,54-,55-,56-,57+,58-,59-,60-,61-,69-,70-/m0/s1

>  <InChI Key>
BREFCUWAHKPTKC-WQUXFBBMSA-N

