General Information of the Compound
| Compound ID |
CP0414953
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| Compound Name |
(1S,3'R,4'S,5'S,6'R)-5-chloro-6-(2-fluoro-3-methylbenzyl)-6'-(hydroxymethyl)-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 |
C21H22ClFO6
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| Molecular Weight |
424.852
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| Canonical SMILES |
Cc1cccc(Cc2cc3c(CO[C@]33O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2Cl)c1F
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| InChI |
InChI=1S/C21H22ClFO6/c1-10-3-2-4-11(17(10)23)5-12-6-14-13(7-15(12)22)9-28-21(14)20(27)19(26)18(25)16(8-24)29-21/h2-4,6-7,16,18-20,24-27H,5,8-9H2,1H3/t16-,18-,19+,20-,21+/m1/s1
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| InChIKey |
VMVSUKRYXSBFTJ-RQXATKFSSA-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