Synonyms: TEI 9063
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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4
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Hydrogen bond donors
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3
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Rotatable bonds
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12
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Topological polar surface area
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77.76
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Molecular weight
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378.28
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XLogP
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5.07
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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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CCCCC(CC(C=CC1C(O)CC2C1CC(=C2)CCCCC(=O)O)O)C
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Isomeric SMILES
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CCCC[C@@H](C[C@@H](/C=C/[C@H]1[C@H](O)CC2C1CC(=C2)CCCCC(=O)O)O)C
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InChI
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InChI=1S/C23H38O4/c1-3-4-7-16(2)12-19(24)10-11-20-21-14-17(8-5-6-9-23(26)27)13-18(21)15-22(20)25/h10-11,13,16,18-22,24-25H,3-9,12,14-15H2,1-2H3,(H,26,27)/b11-10+/t16-,18?,19+,20+,21?,22+/m0/s1
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InChI Key
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BPNIWRLPDMCZPC-ASUUCAAFSA-N
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