
 CHEMBL452889

307308  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL452889

>  <PubChem CID>
44580142

>  <Formula>
C93H154N30O29S

>  <Molecular Weight>
2188.496000

>  <IUPAC Name>


>  <XlogP>
-15.3

>  <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)CNC(=O)C(CC(=O)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](CC(=O)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/C93H154N30O29S/c1-48(2)72(121-69(131)43-105-77(137)64(41-71(133)134)118-80(140)59(29-20-37-104-93(101)102)114-85(145)62(116-76(136)54(97)45-124)39-52-21-9-7-10-22-52)88(148)106-44-70(132)122-73(50(4)127)89(149)107-42-68(130)109-61(32-38-153-6)83(143)111-56(26-14-17-34-95)79(139)112-57(27-15-18-35-96)84(144)123-74(51(5)128)90(150)119-65(46-125)87(147)117-63(40-53-23-11-8-12-24-53)86(146)115-60(30-31-67(98)129)82(142)113-58(28-19-36-103-92(99)100)78(138)108-49(3)75(135)110-55(25-13-16-33-94)81(141)120-66(47-126)91(151)152/h7-12,21-24,48-51,54-66,72-74,124-128H,13-20,25-47,94-97H2,1-6H3,(H2,98,129)(H,105,137)(H,106,148)(H,107,149)(H,108,138)(H,109,130)(H,110,135)(H,111,143)(H,112,139)(H,113,142)(H,114,145)(H,115,146)(H,116,136)(H,117,147)(H,118,140)(H,119,150)(H,120,141)(H,121,131)(H,122,132)(H,123,144)(H,133,134)(H,151,152)(H4,99,100,103)(H4,101,102,104)/t49-,50+,51+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,72-,73-,74-/m0/s1

>  <InChI Key>
INBVUMAPJIBNBM-XJEBPGRNSA-N

