Synonyms: Ro 5101576
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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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18
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Topological polar surface area
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139.76
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Molecular weight
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630.23
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XLogP
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8
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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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OC(=O)CCc1c(CCCCCCOc2cc(cc(c2)c2ccc3c(c2)OCO3)c2ccsc2)cccc1OCCCC(=O)O
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Isomeric SMILES
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OC(=O)CCc1c(CCCCCCOc2cc(cc(c2)c2ccc3c(c2)OCO3)c2ccsc2)cccc1OCCCC(=O)O
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InChI
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InChI=1S/C36H38O8S/c37-35(38)10-6-17-42-32-9-5-8-25(31(32)12-14-36(39)40)7-3-1-2-4-16-41-30-20-28(19-29(21-30)27-15-18-45-23-27)26-11-13-33-34(22-26)44-24-43-33/h5,8-9,11,13,15,18-23H,1-4,6-7,10,12,14,16-17,24H2,(H,37,38)(H,39,40)
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InChI Key
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SRPFDFNVILUDAI-UHFFFAOYSA-N
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