
 CHEMBL505840

305307  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL505840

>  <PubChem CID>
44580113

>  <Formula>
C96H152N28O28S

>  <Molecular Weight>
2178.500000

>  <IUPAC Name>


>  <XlogP>
-11.2

>  <Hydrogen Bond Donors>
34

>  <Hydrogen Bond Acceptors>
34

>  <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=CC=C2)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=CC=C2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CO)N)O

>  <InChI Std. ID>
InChI=1S/C96H152N28O28S/c1-51(2)76(122-74(133)46-106-81(137)68(44-72(102)131)119-90(146)67(43-57-27-14-9-15-28-57)117-89(145)65(116-80(136)58(100)48-125)41-55-23-10-7-11-24-55)92(148)107-47-75(134)123-77(53(4)128)93(149)108-45-73(132)110-64(35-40-153-6)86(142)112-60(30-17-20-37-98)83(139)113-61(31-18-21-38-99)87(143)124-78(54(5)129)94(150)120-69(49-126)91(147)118-66(42-56-25-12-8-13-26-56)88(144)115-63(33-34-71(101)130)85(141)114-62(32-22-39-105-96(103)104)82(138)109-52(3)79(135)111-59(29-16-19-36-97)84(140)121-70(50-127)95(151)152/h7-15,23-28,51-54,58-70,76-78,125-129H,16-22,29-50,97-100H2,1-6H3,(H2,101,130)(H2,102,131)(H,106,137)(H,107,148)(H,108,149)(H,109,138)(H,110,132)(H,111,135)(H,112,142)(H,113,139)(H,114,141)(H,115,144)(H,116,136)(H,117,145)(H,118,147)(H,119,146)(H,120,150)(H,121,140)(H,122,133)(H,123,134)(H,124,143)(H,151,152)(H4,103,104,105)/t52-,53+,54+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,76-,77-,78-/m0/s1

>  <InChI Key>
HAWLASXLPRZPAM-DQOFEWEUSA-N

