
 CHEMBL439237

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

>  <Chemical Name>
CHEMBL439237

>  <PubChem CID>
24778195

>  <Formula>
C94H157N31O28S

>  <Molecular Weight>
2201.539000

>  <IUPAC Name>


>  <XlogP>
-13.700

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

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

>  <InChI Key>
KQIPVPOFJSHOIL-OOKRRICBSA-N

