
 CHEMBL373854

224230  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL373854

>  <PubChem CID>
44419677

>  <Formula>
C82H106N18O18

>  <Molecular Weight>
1631.858000

>  <IUPAC Name>


>  <XlogP>
0.300

>  <Hydrogen Bond Donors>
19

>  <Hydrogen Bond Acceptors>
19

>  <Canonical SMILES>
CC(C)CC(C(=O)N1CCCC1C(=O)NC(CC(=O)N)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC(=O)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC5=CC=CC=C5)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CCC6=CC=CC=C6)C(=O)NC(CC7=CC=CC=C7)C(=O)N)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC6=CC=CC=C6)C(=O)N[C@@H](CC7=CC=CC=C7)C(=O)N)N

>  <InChI Std. ID>
InChI=1S/C82H106N18O18/c1-45(2)33-54(83)82(118)100-32-16-25-66(100)81(117)98-64(41-69(86)105)78(114)94-60(37-50-26-29-52(102)30-27-50)75(111)96-62(39-67(84)103)77(113)95-61(38-51-42-88-55-24-15-14-23-53(51)55)76(112)97-63(40-68(85)104)79(115)99-65(44-101)80(116)93-59(36-49-21-12-7-13-22-49)72(108)89-43-70(106)90-58(34-46(3)4)74(110)91-56(31-28-47-17-8-5-9-18-47)73(109)92-57(71(87)107)35-48-19-10-6-11-20-48/h5-15,17-24,26-27,29-30,42,45-46,54,56-66,88,101-102H,16,25,28,31-41,43-44,83H2,1-4H3,(H2,84,103)(H2,85,104)(H2,86,105)(H2,87,107)(H,89,108)(H,90,106)(H,91,110)(H,92,109)(H,93,116)(H,94,114)(H,95,113)(H,96,111)(H,97,112)(H,98,117)(H,99,115)/t54-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-/m0/s1

>  <InChI Key>
AVPHPORPNDQSRF-JKWXLMIMSA-N

