Synonyms: 15d-Δ12,14-PGJ2 | 15deoxy-delta-12,14-PGJ2 | LS-125843
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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3
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Hydrogen bond donors
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1
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Rotatable bonds
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11
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Topological polar surface area
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54.37
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Molecular weight
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316.2
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XLogP
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5.34
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No. Lipinski's rules broken
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2
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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SMILES / InChI / InChIKey
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Canonical SMILES
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CCCCCC=CC=C1C(CC=CCCCC(=O)O)C=CC1=O
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Isomeric SMILES
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CCCCC/C=C\C=C\1/[C@@H](C/C=C\CCCC(=O)O)C=CC1=O
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InChI
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InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6-,18-13+/t17-/m0/s1
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InChI Key
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VHRUMKCAEVRUBK-WKELIDJCSA-N
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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