Synonyms: L 731128
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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7
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Hydrogen bond donors
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4
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Rotatable bonds
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16
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Topological polar surface area
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132.13
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Molecular weight
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448.25
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XLogP
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6.08
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No. Lipinski's rules broken
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2
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SMILES / InChI / InChIKey
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Canonical SMILES
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CC(CC(CC=Cc1ccccc1)C)CCCCCC(C(C(=O)O)(CC(=O)O)O)C(=O)O
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Isomeric SMILES
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CC(CC(C/C=C/c1ccccc1)C)CCCCCC(C(C(=O)O)(CC(=O)O)O)C(=O)O
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InChI
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InChI=1S/C25H36O7/c1-18(16-19(2)11-9-14-20-12-6-4-7-13-20)10-5-3-8-15-21(23(28)29)25(32,24(30)31)17-22(26)27/h4,6-7,9,12-14,18-19,21,32H,3,5,8,10-11,15-17H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)/b14-9+
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InChI Key
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DSEOFKAKDCUIFI-NTEUORMPSA-N
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