
 CHEMBL525271

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

>  <Chemical Name>
CHEMBL525271

>  <PubChem CID>
44580117

>  <Formula>
C92H152N28O28S

>  <Molecular Weight>
2130.456000

>  <IUPAC Name>


>  <XlogP>
-11.9

>  <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(C(C)C)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)CNC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)N)O

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

>  <InChI Key>
MFRJPYNTSVLFLI-CUTMRTJNSA-N

