General Information of the Compound
| Compound ID |
CP0429577
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| Compound Name |
(1S,2S,3R,4R,5S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-methoxy-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
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| Structure |
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| Formula |
C22H24ClFO7
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| Molecular Weight |
454.878
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| Canonical SMILES |
CCOc1ccc(Cc2cc(ccc2Cl)[C@]23OC[C@](OC)(O2)[C@@H](O)[C@H](O)[C@H]3O)cc1F
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| InChI |
InChI=1S/C22H24ClFO7/c1-3-29-17-7-4-12(9-16(17)24)8-13-10-14(5-6-15(13)23)22-20(27)18(25)19(26)21(28-2,31-22)11-30-22/h4-7,9-10,18-20,25-27H,3,8,11H2,1-2H3/t18-,19-,20+,21-,22-/m0/s1
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| InChIKey |
BFSIZFRCQOPCJR-CUUWFGFTSA-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