General Information of the Compound
| Compound ID |
CP0512784
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| Compound Name |
[(2R,4aS,5S,6S,8aS)-5-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-1,1,4a,6-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] methanesulfonate
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| Structure |
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| Formula |
C28H36FNO3S
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| Molecular Weight |
485.665
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| Canonical SMILES |
C[C@H]1CC[C@@H]2C(C)(C)[C@@H](CC[C@@]2(C)[C@@H]1\C=C\c1ccc(cn1)-c1cccc(F)c1)OS(C)(=O)=O
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| InChI |
InChI=1S/C28H36FNO3S/c1-19-9-14-25-27(2,3)26(33-34(5,31)32)15-16-28(25,4)24(19)13-12-23-11-10-21(18-30-23)20-7-6-8-22(29)17-20/h6-8,10-13,17-19,24-26H,9,14-16H2,1-5H3/b13-12+/t19-,24+,25+,26+,28-/m0/s1
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| InChIKey |
AVQIEPBEJUSTCI-ZQVXLNCRSA-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