
 CHEMBL451444

311312  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL451444

>  <PubChem CID>
44580145

>  <Formula>
C94H157N31O28S

>  <Molecular Weight>
2201.539000

>  <IUPAC Name>


>  <XlogP>
-13.3

>  <Hydrogen Bond Donors>
37

>  <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(CCC(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC2=CC=CC=C2)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](CCC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)N)O

>  <InChI Std. ID>
InChI=1S/C94H157N31O28S/c1-49(2)73(123-71(134)44-107-78(138)61(30-32-68(99)131)117-81(141)60(29-20-39-106-94(103)104)116-86(146)64(119-77(137)55(98)46-126)41-53-21-9-7-10-22-53)89(149)108-45-72(135)124-74(51(4)129)90(150)109-43-70(133)111-63(34-40-154-6)84(144)113-57(26-14-17-36-96)80(140)114-58(27-15-18-37-97)85(145)125-75(52(5)130)91(151)121-66(47-127)88(148)120-65(42-54-23-11-8-12-24-54)87(147)118-62(31-33-69(100)132)83(143)115-59(28-19-38-105-93(101)102)79(139)110-50(3)76(136)112-56(25-13-16-35-95)82(142)122-67(48-128)92(152)153/h7-12,21-24,49-52,55-67,73-75,126-130H,13-20,25-48,95-98H2,1-6H3,(H2,99,131)(H2,100,132)(H,107,138)(H,108,149)(H,109,150)(H,110,139)(H,111,133)(H,112,136)(H,113,144)(H,114,140)(H,115,143)(H,116,146)(H,117,141)(H,118,147)(H,119,137)(H,120,148)(H,121,151)(H,122,142)(H,123,134)(H,124,135)(H,125,145)(H,152,153)(H4,101,102,105)(H4,103,104,106)/t50-,51+,52+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,73-,74-,75-/m0/s1

>  <InChI Key>
APTIRPBGXMQXIE-AMESULNGSA-N

