General Information of the Compound
| Compound ID |
CP0397393
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| Compound Name |
(1R,2R,3S,3aR,8bS)-3a-(4-cyanophenyl)-1,8b-dihydroxy-6,8-dimethoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
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| Structure |
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| Formula |
C29H28N2O6
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| Molecular Weight |
500.551
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| Canonical SMILES |
COc1cc2O[C@]3([C@@H]([C@H]([C@@H](O)[C@@]3(O)c2c(OC)c1)C(=O)N(C)C)c1ccccc1)c1ccc(cc1)C#N
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| InChI |
InChI=1S/C29H28N2O6/c1-31(2)27(33)23-24(18-8-6-5-7-9-18)29(19-12-10-17(16-30)11-13-19)28(34,26(23)32)25-21(36-4)14-20(35-3)15-22(25)37-29/h5-15,23-24,26,32,34H,1-4H3/t23-,24-,26-,28+,29+/m1/s1
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| InChIKey |
CKHVREJQHBANOJ-IDAMAFBJSA-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