
 CHEMBL593928

 83 88  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL593928

>  <PubChem CID>
46228117

>  <Formula>
C36H34O12S

>  <Molecular Weight>
690.716000

>  <IUPAC Name>
3-(1,3-benzodioxol-5-yl)-4-[[3,4-dimethoxy-5-[2-(4-methylsulfonylphenoxy)ethoxy]phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
COC1=CC=C(C=C1)C2(C(=C(C(=O)O2)C3=CC4=C(C=C3)OCO4)CC5=CC(=C(C(=C5)OCCOC6=CC=C(C=C6)S(=O)(=O)C)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)OCCOC6=CC=C(C=C6)S(=O)(=O)C)OC)OC)O

>  <InChI Std. ID>
InChI=1S/C36H34O12S/c1-41-25-8-6-24(7-9-25)36(38)28(33(35(37)48-36)23-5-14-29-30(20-23)47-21-46-29)17-22-18-31(42-2)34(43-3)32(19-22)45-16-15-44-26-10-12-27(13-11-26)49(4,39)40/h5-14,18-20,38H,15-17,21H2,1-4H3

>  <InChI Key>
PAWQUQKYUGKVJI-UHFFFAOYSA-N

