
 CHEMBL411392

310311  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2 147   1 149  -1
M  END

>  <Chemical Name>
CHEMBL411392

>  <PubChem CID>
24778209

>  <Formula>
C93H154N32O30S

>  <Molecular Weight>
2232.509000

>  <IUPAC Name>


>  <XlogP>
-13.8

>  <Hydrogen Bond Donors>
37

>  <Hydrogen Bond Acceptors>
37

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

>  <InChI Std. ID>
InChI=1S/C93H154N32O30S/c1-47(2)72(122-70(134)42-106-77(138)64(40-68(99)132)119-80(141)59(24-17-36-105-93(102)103)115-85(146)62(117-76(137)54(97)44-126)39-52-25-27-53(28-26-52)125(154)155)88(149)107-43-71(135)123-73(49(4)129)89(150)108-41-69(133)110-61(31-37-156-6)83(144)112-56(21-11-14-33-95)79(140)113-57(22-12-15-34-96)84(145)124-74(50(5)130)90(151)120-65(45-127)87(148)118-63(38-51-18-8-7-9-19-51)86(147)116-60(29-30-67(98)131)82(143)114-58(23-16-35-104-92(100)101)78(139)109-48(3)75(136)111-55(20-10-13-32-94)81(142)121-66(46-128)91(152)153/h7-9,18-19,25-28,47-50,54-66,72-74,126-130H,10-17,20-24,29-46,94-97H2,1-6H3,(H2,98,131)(H2,99,132)(H,106,138)(H,107,149)(H,108,150)(H,109,139)(H,110,133)(H,111,136)(H,112,144)(H,113,140)(H,114,143)(H,115,146)(H,116,147)(H,117,137)(H,118,148)(H,119,141)(H,120,151)(H,121,142)(H,122,134)(H,123,135)(H,124,145)(H,152,153)(H4,100,101,104)(H4,102,103,105)/t48-,49+,50+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,72-,73-,74-/m0/s1

>  <InChI Key>
VROYYZGQRAJJBH-XNAUDWGHSA-N

