
 CHEMBL409555

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

>  <Chemical Name>
CHEMBL409555

>  <PubChem CID>
24778211

>  <Formula>
C93H155N31O28S

>  <Molecular Weight>
2187.512000

>  <IUPAC Name>


>  <XlogP>
-14.0

>  <Hydrogen Bond Donors>
36

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

>  <InChI Std. ID>
InChI=1S/C93H155N31O28S/c1-49(2)73(121-70(133)42-106-77(137)64(40-68(99)131)118-79(139)56(28-19-36-104-92(100)101)111-72(135)45-124(90(150)55(97)46-125)44-54-23-11-8-12-24-54)87(147)107-43-71(134)122-74(51(4)128)88(148)108-41-69(132)110-62(32-38-153-6)83(143)113-58(26-14-17-34-95)80(140)114-59(27-15-18-35-96)84(144)123-75(52(5)129)89(149)119-65(47-126)86(146)117-63(39-53-21-9-7-10-22-53)85(145)116-61(30-31-67(98)130)82(142)115-60(29-20-37-105-93(102)103)78(138)109-50(3)76(136)112-57(25-13-16-33-94)81(141)120-66(48-127)91(151)152/h7-12,21-24,49-52,55-66,73-75,125-129H,13-20,25-48,94-97H2,1-6H3,(H2,98,130)(H2,99,131)(H,106,137)(H,107,147)(H,108,148)(H,109,138)(H,110,132)(H,111,135)(H,112,136)(H,113,143)(H,114,140)(H,115,142)(H,116,145)(H,117,146)(H,118,139)(H,119,149)(H,120,141)(H,121,133)(H,122,134)(H,123,144)(H,151,152)(H4,100,101,104)(H4,102,103,105)/t50-,51+,52+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,73-,74-,75-/m0/s1

>  <InChI Key>
PFYJFWDOHYCBOH-PDIZSPQGSA-N

