
 CHEMBL525750

317318  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL525750

>  <PubChem CID>
25193419

>  <Formula>
C96H161N31O28S

>  <Molecular Weight>
2229.593000

>  <IUPAC Name>


>  <XlogP>
-12.3

>  <Hydrogen Bond Donors>
37

>  <Hydrogen Bond Acceptors>
35

>  <Canonical SMILES>
CC(C)C(C(=O)NC(C(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)C(CC(=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)[C@@H](C(C)C)NC(=O)[C@H](CC(=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/C96H161N31O28S/c1-49(2)73(126-92(152)74(50(3)4)125-88(148)66(43-70(102)134)121-81(141)61(31-22-39-108-96(105)106)117-86(146)64(119-78(138)56(100)46-128)41-54-23-11-9-12-24-54)90(150)109-45-72(136)124-75(52(6)131)91(151)110-44-71(135)112-63(34-40-156-8)84(144)114-58(28-16-19-36-98)80(140)115-59(29-17-20-37-99)85(145)127-76(53(7)132)93(153)122-67(47-129)89(149)120-65(42-55-25-13-10-14-26-55)87(147)118-62(32-33-69(101)133)83(143)116-60(30-21-38-107-95(103)104)79(139)111-51(5)77(137)113-57(27-15-18-35-97)82(142)123-68(48-130)94(154)155/h9-14,23-26,49-53,56-68,73-76,128-132H,15-22,27-48,97-100H2,1-8H3,(H2,101,133)(H2,102,134)(H,109,150)(H,110,151)(H,111,139)(H,112,135)(H,113,137)(H,114,144)(H,115,140)(H,116,143)(H,117,146)(H,118,147)(H,119,138)(H,120,149)(H,121,141)(H,122,153)(H,123,142)(H,124,136)(H,125,148)(H,126,152)(H,127,145)(H,154,155)(H4,103,104,107)(H4,105,106,108)/t51-,52+,53+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74+,75-,76-/m0/s1

>  <InChI Key>
VOUUPLLLRSNIFJ-ORXQWJJRSA-N

