
 CHEMBL525618

313315  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL525618

>  <PubChem CID>
44583405

>  <Formula>
C96H160N30O26S

>  <Molecular Weight>
2182.580000

>  <IUPAC Name>


>  <XlogP>
-9.9

>  <Hydrogen Bond Donors>
35

>  <Hydrogen Bond Acceptors>
33

>  <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)O)NC(=O)C(C2CCCCC2)NC(=O)C(CC(=O)N)NC(=O)C(CCCNC(=N)N)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)O)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H](C2CCCCC2)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CO)N)O

>  <InChI Std. ID>
InChI=1S/C96H160N30O26S/c1-51(2)74(124-93(150)77(57-28-14-9-15-29-57)126-88(145)68(46-71(102)132)121-82(139)62(34-23-42-108-96(105)106)116-86(143)66(119-79(136)58(100)49-127)44-55-24-10-7-11-25-55)90(147)109-48-73(134)123-75(53(4)129)91(148)110-47-72(133)112-64(37-43-153-6)84(141)113-59(30-16-19-38-97)81(138)114-60(31-17-20-39-98)85(142)125-76(54(5)130)92(149)122-69(50-128)89(146)120-67(45-56-26-12-8-13-27-56)87(144)117-63(35-36-70(101)131)83(140)115-61(33-22-41-107-95(103)104)80(137)111-52(3)78(135)118-65(94(151)152)32-18-21-40-99/h7-8,10-13,24-27,51-54,57-69,74-77,127-130H,9,14-23,28-50,97-100H2,1-6H3,(H2,101,131)(H2,102,132)(H,109,147)(H,110,148)(H,111,137)(H,112,133)(H,113,141)(H,114,138)(H,115,140)(H,116,143)(H,117,144)(H,118,135)(H,119,136)(H,120,146)(H,121,139)(H,122,149)(H,123,134)(H,124,150)(H,125,142)(H,126,145)(H,151,152)(H4,103,104,107)(H4,105,106,108)/t52-,53+,54+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,74-,75-,76-,77+/m0/s1

>  <InChI Key>
FPRVDWXTWZJRPA-IZJOZHIMSA-N

