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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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13
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Hydrogen bond donors
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5
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Rotatable bonds
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26
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Topological polar surface area
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206.35
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Molecular weight
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734.39
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XLogP
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7.08
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No. Lipinski's rules broken
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3
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SMILES / InChI / InChIKey
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Canonical SMILES
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CCCCCCCCCCCCCCOC1C(O)C2(OC1(C(=O)O)C(O)(C(=O)O)C(O2)C(=O)O)CCC(=C)C(C(Cc1ccccc1)C)OC(=O)C
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Isomeric SMILES
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CCCCCCCCCCCCCCO[C@@H]1[C@@H](O)C2(OC1(C(=O)O)C(O)(C(=O)O)C(O2)C(=O)O)CCC(=C)[C@H]([C@@H](Cc1ccccc1)C)OC(=O)C
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InChI
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InChI=1S/C39H58O13/c1-5-6-7-8-9-10-11-12-13-14-15-19-24-49-32-31(41)37(51-33(34(42)43)38(48,35(44)45)39(32,52-37)36(46)47)23-22-26(2)30(50-28(4)40)27(3)25-29-20-17-16-18-21-29/h16-18,20-21,27,30-33,41,48H,2,5-15,19,22-25H2,1,3-4H3,(H,42,43)(H,44,45)(H,46,47)/t27-,30-,31-,32-,33?,37?,38?,39?/m1/s1
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InChI Key
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UXKLQDCALAWFIU-VKNDCNMPSA-N
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