Synonyms: TEI9647
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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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2
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Rotatable bonds
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4
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Topological polar surface area
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66.76
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Molecular weight
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426.28
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XLogP
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5.6
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No. Lipinski's rules broken
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1
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SMILES / InChI / InChIKey
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Canonical SMILES
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OC1CC(O)C(=C)C(=CC=C2CCCC3(C2CCC3C(CC2OC(=O)C(=C)C2)C)C)C1
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Isomeric SMILES
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O[C@H]1C[C@H](O)C(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](C[C@@H]2OC(=O)C(=C)C2)C)C)/C1
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InChI
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InChI=1S/C27H38O4/c1-16(12-22-13-17(2)26(30)31-22)23-9-10-24-19(6-5-11-27(23,24)4)7-8-20-14-21(28)15-25(29)18(20)3/h7-8,16,21-25,28-29H,2-3,5-6,9-15H2,1,4H3/b19-7+,20-8-/t16-,21-,22+,23-,24+,25+,27-/m1/s1
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InChI Key
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SAODSJHDCZTVAT-CZADFQNYSA-N
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