
 CHEMBL449744

306308  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL449744

>  <PubChem CID>
44580114

>  <Formula>
C96H152N28O29S

>  <Molecular Weight>
2194.499000

>  <IUPAC Name>


>  <XlogP>
-11.6

>  <Hydrogen Bond Donors>
35

>  <Hydrogen Bond Acceptors>
35

>  <Canonical SMILES>
CC(C)C(C(=O)NCC(=O)NC(C(C)O)C(=O)NCC(=O)NC(CCSC)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)O)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CO)N

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CO)N)O

>  <InChI Std. ID>
InChI=1S/C96H152N28O29S/c1-50(2)76(122-74(134)45-106-81(138)68(43-72(102)132)119-90(147)67(42-56-28-30-57(130)31-29-56)117-89(146)65(116-80(137)58(100)47-125)40-54-20-9-7-10-21-54)92(149)107-46-75(135)123-77(52(4)128)93(150)108-44-73(133)110-64(34-39-154-6)86(143)112-60(25-14-17-36-98)83(140)113-61(26-15-18-37-99)87(144)124-78(53(5)129)94(151)120-69(48-126)91(148)118-66(41-55-22-11-8-12-23-55)88(145)115-63(32-33-71(101)131)85(142)114-62(27-19-38-105-96(103)104)82(139)109-51(3)79(136)111-59(24-13-16-35-97)84(141)121-70(49-127)95(152)153/h7-12,20-23,28-31,50-53,58-70,76-78,125-130H,13-19,24-27,32-49,97-100H2,1-6H3,(H2,101,131)(H2,102,132)(H,106,138)(H,107,149)(H,108,150)(H,109,139)(H,110,133)(H,111,136)(H,112,143)(H,113,140)(H,114,142)(H,115,145)(H,116,137)(H,117,146)(H,118,148)(H,119,147)(H,120,151)(H,121,141)(H,122,134)(H,123,135)(H,124,144)(H,152,153)(H4,103,104,105)/t51-,52+,53+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,76-,77-,78-/m0/s1

>  <InChI Key>
VXXKZNSAUCADSL-RCDGXIGVSA-N

