Synonyms: L 735021
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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12
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Hydrogen bond donors
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5
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Rotatable bonds
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20
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Topological polar surface area
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197.12
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Molecular weight
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696.31
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XLogP
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7.06
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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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CC(CCCc1ccccc1)C=CCCC(=O)OC1C(O)C2(OC1(C(=O)O)C(O)(C(=O)O)C(O2)C(=O)O)CCCCC(Cc1ccccc1)C
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Isomeric SMILES
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CC(CCCc1ccccc1)/C=C/CCC(=O)O[C@@H]1[C@@H](O)C2(OC1(C(=O)O)C(O)(C(=O)O)C(O2)C(=O)O)CCCCC(Cc1ccccc1)C
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InChI
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InChI=1S/C38H48O12/c1-25(16-13-21-27-17-5-3-6-18-27)14-9-10-22-29(39)48-31-30(40)36(23-12-11-15-26(2)24-28-19-7-4-8-20-28)49-32(33(41)42)37(47,34(43)44)38(31,50-36)35(45)46/h3-9,14,17-20,25-26,30-32,40,47H,10-13,15-16,21-24H2,1-2H3,(H,41,42)(H,43,44)(H,45,46)/b14-9+/t25?,26?,30-,31-,32?,36?,37?,38?/m1/s1
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InChI Key
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ZOTNYZYRJOAANS-OIAIRNFISA-N
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