
 CHEMBL3122128

234240  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3122128

>  <PubChem CID>
76321778

>  <Formula>
C81H111N17O23S2

>  <Molecular Weight>
1754.995000

>  <IUPAC Name>


>  <XlogP>
-9.1

>  <Hydrogen Bond Donors>
19

>  <Hydrogen Bond Acceptors>
30

>  <Canonical SMILES>
CC(C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)NC(=O)CNC(=O)COCCOCCNC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)O)CO)CC7=CC=CC=C7)O

>  <Isomeric SMILES>
C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)NC(=O)CNC(=O)COCCOCCNC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)O)CO)CC7=CC=CC=C7)O

>  <InChI Std. ID>
InChI=1S/C81H111N17O23S2/c1-51(100)72-80(117)91-61(39-54-19-9-4-10-20-54)76(113)92-63(47-99)78(115)93-65(81(118)119)50-123-122-49-64(86-66(101)42-85-68(103)48-121-36-35-120-34-25-83-67(102)43-95-26-28-96(44-69(104)105)30-32-98(46-71(108)109)33-31-97(29-27-95)45-70(106)107)79(116)89-60(38-53-17-7-3-8-18-53)74(111)88-59(37-52-15-5-2-6-16-52)75(112)90-62(40-55-41-84-57-22-12-11-21-56(55)57)77(114)87-58(73(110)94-72)23-13-14-24-82/h2-12,15-22,41,51,58-65,72,84,99-100H,13-14,23-40,42-50,82H2,1H3,(H,83,102)(H,85,103)(H,86,101)(H,87,114)(H,88,111)(H,89,116)(H,90,112)(H,91,117)(H,92,113)(H,93,115)(H,94,110)(H,104,105)(H,106,107)(H,108,109)(H,118,119)/t51-,58+,59+,60+,61+,62-,63+,64+,65+,72+/m1/s1

>  <InChI Key>
BAKKGNVIBVRHQE-UOAPYMMUSA-N

