
 CHEMBL1672883

115121  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1672883

>  <PubChem CID>
51003353

>  <Formula>
C46H51FN4O13

>  <Molecular Weight>
886.927000

>  <IUPAC Name>
3-(1,3-benzodioxol-5-yl)-4-[[3-[2-[2-[2-[2-[4-[4-(2-fluoropyridin-3-yl)oxybutyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4,5-dimethoxyphenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
COC1=CC=C(C=C1)C2(C(=C(C(=O)O2)C3=CC4=C(C=C3)OCO4)CC5=CC(=C(C(=C5)OCCOCCOCCOCCN6C=C(N=N6)CCCCOC7=C(N=CC=C7)F)OC)OC)O

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C2(C(=C(C(=O)O2)C3=CC4=C(C=C3)OCO4)CC5=CC(=C(C(=C5)OCCOCCOCCOCCN6C=C(N=N6)CCCCOC7=C(N=CC=C7)F)OC)OC)O

>  <InChI Std. ID>
InChI=1S/C46H51FN4O13/c1-54-35-12-10-33(11-13-35)46(53)36(42(45(52)64-46)32-9-14-37-39(28-32)63-30-62-37)25-31-26-40(55-2)43(56-3)41(27-31)61-24-23-59-22-21-58-20-19-57-18-16-51-29-34(49-50-51)7-4-5-17-60-38-8-6-15-48-44(38)47/h6,8-15,26-29,53H,4-5,7,16-25,30H2,1-3H3

>  <InChI Key>
PQUPMJZRSQYJQD-UHFFFAOYSA-N

