
 CHEMBL453962

308309  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL453962

>  <PubChem CID>
44580144

>  <Formula>
C93H156N30O28S

>  <Molecular Weight>
2174.513000

>  <IUPAC Name>


>  <XlogP>
-12.7

>  <Hydrogen Bond Donors>
37

>  <Hydrogen Bond Acceptors>
35

>  <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(C(C)O)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)CNC(=O)[C@H]([C@@H](C)O)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/C93H156N30O28S/c1-48(2)71(120-69(132)43-107-89(148)73(51(5)128)122-83(142)60(30-21-38-104-93(101)102)114-84(143)63(116-76(135)55(97)45-124)40-53-22-10-8-11-23-53)87(146)105-44-70(133)121-72(50(4)127)88(147)106-42-68(131)109-62(33-39-152-7)81(140)111-57(27-15-18-35-95)78(137)112-58(28-16-19-36-96)82(141)123-74(52(6)129)90(149)118-65(46-125)86(145)117-64(41-54-24-12-9-13-25-54)85(144)115-61(31-32-67(98)130)80(139)113-59(29-20-37-103-92(99)100)77(136)108-49(3)75(134)110-56(26-14-17-34-94)79(138)119-66(47-126)91(150)151/h8-13,22-25,48-52,55-66,71-74,124-129H,14-21,26-47,94-97H2,1-7H3,(H2,98,130)(H,105,146)(H,106,147)(H,107,148)(H,108,136)(H,109,131)(H,110,134)(H,111,140)(H,112,137)(H,113,139)(H,114,143)(H,115,144)(H,116,135)(H,117,145)(H,118,149)(H,119,138)(H,120,132)(H,121,133)(H,122,142)(H,123,141)(H,150,151)(H4,99,100,103)(H4,101,102,104)/t49-,50+,51+,52+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,71-,72-,73-,74-/m0/s1

>  <InChI Key>
LHYTYPWJWYNCJE-PMQYQNHMSA-N

