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M  END

>  <Chemical Name>
BDBM50442552

>  <PubChem CID>
91898585

>  <Formula>
C86H104N18O12

>  <Molecular Weight>
1581.892000

>  <IUPAC Name>


>  <XlogP>
7.7

>  <Hydrogen Bond Donors>
19

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)NC(CCCNC(=N)NC(=O)NCCCCNC(=O)C3=CC=C(C=C3)C(=O)NCCN(CCN)CCNC(=O)C4=CC=C(C=C4)C(=O)NCCCCNC(=O)NC(=N)NCCCC(C(=O)NCC5=CC=C(C=C5)O)NC(=O)C(C6=CC=CC=C6)C7=CC=CC=C7)C(=O)NCC8=CC=C(C=C8)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)N[C@H](CCCNC(=N)NC(=O)NCCCCNC(=O)C3=CC=C(C=C3)C(=O)NCCN(CCN)CCNC(=O)C4=CC=C(C=C4)C(=O)NCCCCNC(=O)NC(=N)NCCC[C@H](C(=O)NCC5=CC=C(C=C5)O)NC(=O)C(C6=CC=CC=C6)C7=CC=CC=C7)C(=O)NCC8=CC=C(C=C8)O

>  <InChI Std. ID>
InChI=1S/C86H104N18O12/c87-45-54-104(55-52-92-77(109)67-37-33-65(34-38-67)75(107)90-46-13-15-48-96-85(115)102-83(88)94-50-17-27-71(79(111)98-57-59-29-41-69(105)42-30-59)100-81(113)73(61-19-5-1-6-20-61)62-21-7-2-8-22-62)56-53-93-78(110)68-39-35-66(36-40-68)76(108)91-47-14-16-49-97-86(116)103-84(89)95-51-18-28-72(80(112)99-58-60-31-43-70(106)44-32-60)101-82(114)74(63-23-9-3-10-24-63)64-25-11-4-12-26-64/h1-12,19-26,29-44,71-74,105-106H,13-18,27-28,45-58,87H2,(H,90,107)(H,91,108)(H,92,109)(H,93,110)(H,98,111)(H,99,112)(H,100,113)(H,101,114)(H4,88,94,96,102,115)(H4,89,95,97,103,116)/t71-,72-/m1/s1

>  <InChI Key>
HBKRFEAGUHECHZ-NKCYNRQTSA-N

