General Information of the Compound
| Compound ID |
CP0487788
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| Compound Name |
2-[[(1S,2S,3R,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4-trihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]oxy]acetonitrile
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| Structure |
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| Formula |
C23H24ClNO7
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| Molecular Weight |
461.898
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| Canonical SMILES |
CCOc1ccc(Cc2cc(ccc2Cl)[C@]23OC[C@](OCC#N)(O2)[C@@H](O)[C@H](O)[C@H]3O)cc1
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| InChI |
InChI=1S/C23H24ClNO7/c1-2-29-17-6-3-14(4-7-17)11-15-12-16(5-8-18(15)24)23-21(28)19(26)20(27)22(32-23,13-31-23)30-10-9-25/h3-8,12,19-21,26-28H,2,10-11,13H2,1H3/t19-,20-,21+,22-,23-/m0/s1
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| InChIKey |
QJDCUPNVOAMJFF-HPAIXVDQSA-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