
 CHEMBL507881

318319  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL507881

>  <PubChem CID>
25193409

>  <Formula>
C96H161N31O28S2

>  <Molecular Weight>
2261.653000

>  <IUPAC Name>


>  <XlogP>
-12.6

>  <Hydrogen Bond Donors>
37

>  <Hydrogen Bond Acceptors>
36

>  <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)C(CCSC)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](CCSC)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/C96H161N31O28S2/c1-50(2)74(126-86(146)64(34-41-157-7)119-89(149)67(44-71(102)134)122-81(141)61(30-21-39-108-96(105)106)117-87(147)65(120-78(138)56(100)47-128)42-54-22-10-8-11-23-54)91(151)109-46-73(136)125-75(52(4)131)92(152)110-45-72(135)112-63(33-40-156-6)84(144)114-58(27-15-18-36-98)80(140)115-59(28-16-19-37-99)85(145)127-76(53(5)132)93(153)123-68(48-129)90(150)121-66(43-55-24-12-9-13-25-55)88(148)118-62(31-32-70(101)133)83(143)116-60(29-20-38-107-95(103)104)79(139)111-51(3)77(137)113-57(26-14-17-35-97)82(142)124-69(49-130)94(154)155/h8-13,22-25,50-53,56-69,74-76,128-132H,14-21,26-49,97-100H2,1-7H3,(H2,101,133)(H2,102,134)(H,109,151)(H,110,152)(H,111,139)(H,112,135)(H,113,137)(H,114,144)(H,115,140)(H,116,143)(H,117,147)(H,118,148)(H,119,149)(H,120,138)(H,121,150)(H,122,141)(H,123,153)(H,124,142)(H,125,136)(H,126,146)(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-,69-,74-,75-,76-/m0/s1

>  <InChI Key>
QLEIZBYNXZHTSU-DMABKUMMSA-N

