
 CHEMBL526551

306307  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL526551

>  <PubChem CID>
44580124

>  <Formula>
C93H155N29O28S

>  <Molecular Weight>
2159.498000

>  <IUPAC Name>


>  <XlogP>
-13.1

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

>  <InChI Std. ID>
InChI=1S/C93H155N29O28S/c1-49(2)73(120-71(131)44-104-78(135)65(42-69(100)129)117-81(138)58(28-15-19-36-96)113-86(143)63(115-77(134)55(98)46-123)40-53-22-9-7-10-23-53)89(146)105-45-72(132)121-74(51(4)126)90(147)106-43-70(130)108-62(33-39-151-6)84(141)110-57(27-14-18-35-95)80(137)111-59(29-16-20-37-97)85(142)122-75(52(5)127)91(148)118-66(47-124)88(145)116-64(41-54-24-11-8-12-25-54)87(144)114-61(31-32-68(99)128)83(140)112-60(30-21-38-103-93(101)102)79(136)107-50(3)76(133)109-56(26-13-17-34-94)82(139)119-67(48-125)92(149)150/h7-12,22-25,49-52,55-67,73-75,123-127H,13-21,26-48,94-98H2,1-6H3,(H2,99,128)(H2,100,129)(H,104,135)(H,105,146)(H,106,147)(H,107,136)(H,108,130)(H,109,133)(H,110,141)(H,111,137)(H,112,140)(H,113,143)(H,114,144)(H,115,134)(H,116,145)(H,117,138)(H,118,148)(H,119,139)(H,120,131)(H,121,132)(H,122,142)(H,149,150)(H4,101,102,103)/t50-,51+,52+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,73-,74-,75-/m0/s1

>  <InChI Key>
GAXLGYSIHAYPLD-AMESULNGSA-N

