
 CHEMBL525447

301302  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL525447

>  <PubChem CID>
44580128

>  <Formula>
C92H152N28O28S

>  <Molecular Weight>
2130.456000

>  <IUPAC Name>


>  <XlogP>
-11.9

>  <Hydrogen Bond Donors>
34

>  <Hydrogen Bond Acceptors>
34

>  <Canonical SMILES>
CCCC(C(=O)NC(CC(=O)N)C(=O)NCC(=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(CC2=CC=CC=C2)NC(=O)C(CO)N

>  <Isomeric SMILES>
CCC[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)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)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)N

>  <InChI Std. ID>
InChI=1S/C92H152N28O28S/c1-8-22-55(108-85(141)62(113-76(132)54(96)45-121)39-52-23-11-9-12-24-52)79(135)115-64(41-68(98)127)77(133)102-43-70(129)118-72(48(2)3)88(144)103-44-71(130)119-73(50(5)124)89(145)104-42-69(128)106-61(33-38-149-7)83(139)109-57(28-16-19-35-94)80(136)110-58(29-17-20-36-95)84(140)120-74(51(6)125)90(146)116-65(46-122)87(143)114-63(40-53-25-13-10-14-26-53)86(142)112-60(31-32-67(97)126)82(138)111-59(30-21-37-101-92(99)100)78(134)105-49(4)75(131)107-56(27-15-18-34-93)81(137)117-66(47-123)91(147)148/h9-14,23-26,48-51,54-66,72-74,121-125H,8,15-22,27-47,93-96H2,1-7H3,(H2,97,126)(H2,98,127)(H,102,133)(H,103,144)(H,104,145)(H,105,134)(H,106,128)(H,107,131)(H,108,141)(H,109,139)(H,110,136)(H,111,138)(H,112,142)(H,113,132)(H,114,143)(H,115,135)(H,116,146)(H,117,137)(H,118,129)(H,119,130)(H,120,140)(H,147,148)(H4,99,100,101)/t49-,50+,51+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,72-,73-,74-/m0/s1

>  <InChI Key>
MWGAKWGCQBCURT-XJEBPGRNSA-N

