General Information of the Compound
| Compound ID |
CP0933189
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| Compound Name |
sodium 4-(4-ethoxyphenoxy)-30-(1-hydroxytridec-2-yn-1-yl)biphenyl-3-sulfonate
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| Structure |
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| Formula |
C33H39NaO6S
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| Molecular Weight |
586.726
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| Canonical SMILES |
CCCCCCCCCCC#CC(O)c1cccc(-c2ccc(Oc3ccc(OCC)cc3)c(S(=O)(=O)[O-])c2)c1.[Na+]
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| InChI |
InChI=1S/C33H40O6S.Na/c1-3-5-6-7-8-9-10-11-12-13-17-31(34)28-16-14-15-26(24-28)27-18-23-32(33(25-27)40(35,36)37)39-30-21-19-29(20-22-30)38-4-2;/h14-16,18-25,31,34H,3-12H2,1-2H3,(H,35,36,37);/q;+1/p-1
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| InChIKey |
YRTUDVUFGAUPOJ-UHFFFAOYSA-M
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound