General Information of the Compound
| Compound ID |
CP0414954
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| Compound Name |
(1S,3'R,4'S,5'S,6'S)-5-chloro-4-(4-ethylbenzyl)-6'-(fluoromethyl)-3',4',5',6'-tetrahydro-3H-spiro[isobenzofuran-1,2'-pyran]-3',4',5'-triol
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| Structure |
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| Formula |
C22H24ClFO5
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| Molecular Weight |
422.88
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| Canonical SMILES |
CCc1ccc(Cc2c3CO[C@]4(O[C@H](CF)[C@@H](O)[C@H](O)[C@H]4O)c3ccc2Cl)cc1
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| InChI |
InChI=1S/C22H24ClFO5/c1-2-12-3-5-13(6-4-12)9-14-15-11-28-22(16(15)7-8-17(14)23)21(27)20(26)19(25)18(10-24)29-22/h3-8,18-21,25-27H,2,9-11H2,1H3/t18-,19-,20+,21-,22+/m1/s1
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| InChIKey |
XLBGHHHXSZPCEK-BDHVOXNPSA-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