General Information of the Compound
| Compound ID |
CP0377163
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| Compound Name |
2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[[2-(trifluoromethyl)phenoxy]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid
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| Structure |
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| Formula |
C20H20F3NO5S
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| Molecular Weight |
443.443
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| Canonical SMILES |
O[C@@H]1C[C@@H]2O[C@H](CC[C@@H]2[C@H]1COc1ccccc1C(F)(F)F)c1nc(cs1)C(O)=O
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| InChI |
InChI=1S/C20H20F3NO5S/c21-20(22,23)12-3-1-2-4-15(12)28-8-11-10-5-6-16(29-17(10)7-14(11)25)18-24-13(9-30-18)19(26)27/h1-4,9-11,14,16-17,25H,5-8H2,(H,26,27)/t10-,11-,14-,16-,17+/m1/s1
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| InChIKey |
VVAXTUUEHVSMFA-RSBSDTRBSA-N
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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