
 CHEMBL428331

304305  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL428331

>  <PubChem CID>
44427696

>  <Formula>
C92H153N31O27S

>  <Molecular Weight>
2157.486000

>  <IUPAC Name>


>  <XlogP>
-13.0

>  <Hydrogen Bond Donors>
36

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

>  <InChI Std. ID>
InChI=1S/C92H153N31O27S/c1-48(2)72(122-70(131)43-105-77(136)64(41-68(98)129)119-81(140)59(29-20-37-104-92(101)102)115-85(144)62(117-76(135)54(96)45-124)39-52-21-9-7-10-22-52)88(147)106-44-71(132)123-73(51(5)127)89(148)107-42-69(130)110-61(32-38-151-6)84(143)113-57(27-15-18-35-95)80(139)112-55(25-13-16-33-93)78(137)109-50(4)75(134)120-65(46-125)87(146)118-63(40-53-23-11-8-12-24-53)86(145)116-60(30-31-67(97)128)83(142)114-58(28-19-36-103-91(99)100)79(138)108-49(3)74(133)111-56(26-14-17-34-94)82(141)121-66(47-126)90(149)150/h7-12,21-24,48-51,54-66,72-73,124-127H,13-20,25-47,93-96H2,1-6H3,(H2,97,128)(H2,98,129)(H,105,136)(H,106,147)(H,107,148)(H,108,138)(H,109,137)(H,110,130)(H,111,133)(H,112,139)(H,113,143)(H,114,142)(H,115,144)(H,116,145)(H,117,135)(H,118,146)(H,119,140)(H,120,134)(H,121,141)(H,122,131)(H,123,132)(H,149,150)(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-/m0/s1

>  <InChI Key>
XHVANRXEGZHQOX-GYDKITGDSA-N

