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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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6
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Hydrogen bond donors
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2
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Rotatable bonds
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11
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Topological polar surface area
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106.89
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Molecular weight
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421.26
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XLogP
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3.27
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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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CCC(C(=O)OC1CC(C)C=C2C1C(CCC(CC(CC(=O)[O-])O)O)C(C=C2)C)C
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Isomeric SMILES
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CC[C@@H](C(=O)O[C@@H]1C[C@@H](C)C=C2C1[C@@H](CC[C@H](C[C@@H](CC(=O)[O-])O)O)[C@H](C=C2)C)C
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InChI
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InChI=1S/C24H38O6/c1-5-15(3)24(29)30-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-18(25)12-19(26)13-22(27)28/h6-7,10,14-16,18-21,23,25-26H,5,8-9,11-13H2,1-4H3,(H,27,28)/p-1/t14-,15-,16-,18+,19-,20-,21+,23?/m0/s1
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InChI Key
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QLJODMDSTUBWDW-VPUMEXOFSA-M
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