General Information of the Compound
| Compound ID |
CP0558959
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| Compound Name |
[(3aS,5aS,6S,7S,9aR,9bR)-6-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-6,9a-dimethyl-1-oxo-3a,4,5,5a,7,8,9,9b-octahydro-3H-benzo[e][2]benzofuran-7-yl] methanesulfonate
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| Structure |
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| Formula |
C28H32FNO5S
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| Molecular Weight |
513.631
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| Canonical SMILES |
C[C@@]12CC[C@H](OS(C)(=O)=O)[C@@](C)(\C=C\c3ccc(cn3)-c3cccc(F)c3)[C@H]1CC[C@@H]1COC(=O)[C@@H]21
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| InChI |
InChI=1S/C28H32FNO5S/c1-27(13-11-22-9-7-19(16-30-22)18-5-4-6-21(29)15-18)23-10-8-20-17-34-26(31)25(20)28(23,2)14-12-24(27)35-36(3,32)33/h4-7,9,11,13,15-16,20,23-25H,8,10,12,14,17H2,1-3H3/b13-11+/t20-,23-,24+,25+,27+,28-/m1/s1
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| InChIKey |
YKHRRKZHRRFMAE-VZJAEVKSSA-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