General Information of the Compound
| Compound ID |
CP0535222
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| Compound Name |
(E)-N-[(4R,4aS,7R,7aR,12bS)-4a-hydroxy-9-methoxy-3-(3-nitrophenyl)sulfonyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
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| Structure |
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| Formula |
C31H31N3O9S
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| Molecular Weight |
621.668
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| Canonical SMILES |
COc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1cccc(c1)[N+]([O-])=O
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| InChI |
InChI=1S/C31H31N3O9S/c1-32(26(35)9-6-19-11-15-42-18-19)23-10-12-31(36)25-16-20-7-8-24(41-2)28-27(20)30(31,29(23)43-28)13-14-33(25)44(39,40)22-5-3-4-21(17-22)34(37)38/h3-9,11,15,17-18,23,25,29,36H,10,12-14,16H2,1-2H3/b9-6+/t23-,25-,29+,30+,31-/m1/s1
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| InChIKey |
PDKUHZTWSNXSMS-JKKCREDMSA-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