
 CHEMBL433752

 58 59  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL433752

>  <PubChem CID>
44393451

>  <Formula>
C22H29ClO6

>  <Molecular Weight>
424.918000

>  <IUPAC Name>
(Z)-8-[(2R,3S,4R)-2-[(E,3S)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-hydroxyoxolan-3-yl]oct-4-enoic acid

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1C(C(C(O1)C=CC(COC2=CC(=CC=C2)Cl)O)CCCC=CCCC(=O)O)O

>  <Isomeric SMILES>
C1[C@@H]([C@@H]([C@H](O1)/C=C/[C@@H](COC2=CC(=CC=C2)Cl)O)CCC/C=C\CCC(=O)O)O

>  <InChI Std. ID>
InChI=1S/C22H29ClO6/c23-16-7-6-8-18(13-16)28-14-17(24)11-12-21-19(20(25)15-29-21)9-4-2-1-3-5-10-22(26)27/h1,3,6-8,11-13,17,19-21,24-25H,2,4-5,9-10,14-15H2,(H,26,27)/b3-1-,12-11+/t17-,19-,20-,21+/m0/s1

>  <InChI Key>
BQJVYIFVMRAUDD-ONFDZLJGSA-N

