
 CHEMBL390860

314315  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL390860

>  <PubChem CID>
44427736

>  <Formula>
C95H159N31O28S

>  <Molecular Weight>
2215.566000

>  <IUPAC Name>


>  <XlogP>
-13.1

>  <Hydrogen Bond Donors>
37

>  <Hydrogen Bond Acceptors>
35

>  <Canonical SMILES>
CC(C)C(C(=O)NCC(=O)NC(C(C)O)C(=O)NC(C)(C)C(=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=CC=C2)NC(=O)C(CO)N

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

>  <InChI Std. ID>
InChI=1S/C95H159N31O28S/c1-49(2)72(123-70(134)44-108-77(138)65(43-69(101)133)119-80(141)60(31-22-39-107-94(104)105)115-85(146)63(117-76(137)55(99)46-127)41-53-23-11-9-12-24-53)88(149)109-45-71(135)124-74(52(5)131)90(151)126-95(6,7)92(154)122-62(34-40-155-8)83(144)112-57(28-16-19-36-97)79(140)113-58(29-17-20-37-98)84(145)125-73(51(4)130)89(150)120-66(47-128)87(148)118-64(42-54-25-13-10-14-26-54)86(147)116-61(32-33-68(100)132)82(143)114-59(30-21-38-106-93(102)103)78(139)110-50(3)75(136)111-56(27-15-18-35-96)81(142)121-67(48-129)91(152)153/h9-14,23-26,49-52,55-67,72-74,127-131H,15-22,27-48,96-99H2,1-8H3,(H2,100,132)(H2,101,133)(H,108,138)(H,109,149)(H,110,139)(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,120,150)(H,121,142)(H,122,154)(H,123,134)(H,124,135)(H,125,145)(H,126,151)(H,152,153)(H4,102,103,106)(H4,104,105,107)/t50-,51+,52+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,72-,73-,74-/m0/s1

>  <InChI Key>
WFHJDCYENZRKNH-OHOMDISFSA-N

