General Information of the Compound
| Compound ID |
CP0462863
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| Compound Name |
methyl (1R,2R,3S,3aR,8bS)-6-cyano-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
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| Structure |
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| Formula |
C28H25NO7
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| Molecular Weight |
487.508
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| Canonical SMILES |
COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(O[C@]2([C@@H]1c1ccccc1)c1ccc(OC)cc1)cc(cc3OC)C#N
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| InChI |
InChI=1S/C28H25NO7/c1-33-19-11-9-18(10-12-19)28-23(17-7-5-4-6-8-17)22(26(31)35-3)25(30)27(28,32)24-20(34-2)13-16(15-29)14-21(24)36-28/h4-14,22-23,25,30,32H,1-3H3/t22-,23-,25-,27+,28+/m1/s1
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| InChIKey |
WRACOSLBAUYQOQ-GWNOIRNCSA-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