
 CHEMBL3577977

243248  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3577977

>  <PubChem CID>
122178147

>  <Formula>
C84H114N22O21S2

>  <Molecular Weight>
1832.089000

>  <IUPAC Name>


>  <XlogP>
-2.5

>  <Hydrogen Bond Donors>
27

>  <Hydrogen Bond Acceptors>
25

>  <Canonical SMILES>
CC1C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(=O)N)CC2=CC=CC=C2)CC3=CC=CC=C3)CCCNC(=N)N)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)NC(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)N)CC6=CC=CC=C6

>  <Isomeric SMILES>
C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(=O)N)CC2=CC=CC=C2)CC3=CC=CC=C3)CCCNC(=N)N)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)C)C(=O)N[C@@H](CC5=CC=C(C=C5)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)CC6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C84H114N22O21S2/c1-43-70(115)97-57(35-48-17-9-6-10-18-48)75(120)104-64(79(124)100-61(39-52-27-31-54(112)32-28-52)77(122)105-67(45(3)108)80(125)95-55(69(86)114)23-15-33-91-83(87)88)42-129-128-41-63(103-76(121)60(38-51-25-29-53(111)30-26-51)102-81(126)68(46(4)109)106-82(127)66(44(2)107)94-47(5)110)78(123)96-56(24-16-34-92-84(89)90)71(116)98-58(36-49-19-11-7-12-20-49)73(118)99-59(37-50-21-13-8-14-22-50)74(119)101-62(40-65(85)113)72(117)93-43/h6-14,17-22,25-32,43-46,55-64,66-68,107-109,111-112H,15-16,23-24,33-42H2,1-5H3,(H2,85,113)(H2,86,114)(H,93,117)(H,94,110)(H,95,125)(H,96,123)(H,97,115)(H,98,116)(H,99,118)(H,100,124)(H,101,119)(H,102,126)(H,103,121)(H,104,120)(H,105,122)(H,106,127)(H4,87,88,91)(H4,89,90,92)/t43-,44+,45+,46+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,66-,67-,68-/m0/s1

>  <InChI Key>
CZAFJQFHVPEMKH-LXMWGWPASA-N

