
 CHEMBL400369

312314  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL400369

>  <PubChem CID>
24778200

>  <Formula>
C95H156N32O28S

>  <Molecular Weight>
2226.549000

>  <IUPAC Name>


>  <XlogP>
-13.5

>  <Hydrogen Bond Donors>
38

>  <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)C(CC2=CNC3=CC=CC=C32)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=CNC3=CC=CC=C32)NC(=O)[C@H](CO)N)O

>  <InChI Std. ID>
InChI=1S/C95H156N32O28S/c1-48(2)74(125-72(136)43-109-79(140)66(40-70(101)134)122-82(143)61(28-19-36-107-95(104)105)118-88(149)65(120-78(139)55(99)45-128)39-53-41-108-56-23-11-10-22-54(53)56)90(151)110-44-73(137)126-75(50(4)131)91(152)111-42-71(135)113-63(31-37-156-6)85(146)115-58(25-13-16-33-97)81(142)116-59(26-14-17-34-98)86(147)127-76(51(5)132)92(153)123-67(46-129)89(150)121-64(38-52-20-8-7-9-21-52)87(148)119-62(29-30-69(100)133)84(145)117-60(27-18-35-106-94(102)103)80(141)112-49(3)77(138)114-57(24-12-15-32-96)83(144)124-68(47-130)93(154)155/h7-11,20-23,41,48-51,55,57-68,74-76,108,128-132H,12-19,24-40,42-47,96-99H2,1-6H3,(H2,100,133)(H2,101,134)(H,109,140)(H,110,151)(H,111,152)(H,112,141)(H,113,135)(H,114,138)(H,115,146)(H,116,142)(H,117,145)(H,118,149)(H,119,148)(H,120,139)(H,121,150)(H,122,143)(H,123,153)(H,124,144)(H,125,136)(H,126,137)(H,127,147)(H,154,155)(H4,102,103,106)(H4,104,105,107)/t49-,50+,51+,55-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,74-,75-,76-/m0/s1

>  <InChI Key>
TXPYFPIQDGTJKY-IFVWIKGWSA-N

