General Information of the Compound
| Compound ID |
CP0566688
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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] butanoate
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| Structure |
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| Formula |
C31H40FNO2
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| Molecular Weight |
477.664
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| Canonical SMILES |
CCCC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@H](C)[C@H]2\C=C\c2ccc(cn2)-c2cccc(F)c2)C1(C)C
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| InChI |
InChI=1S/C31H40FNO2/c1-6-8-29(34)35-28-17-18-31(5)26(21(2)11-16-27(31)30(28,3)4)15-14-25-13-12-23(20-33-25)22-9-7-10-24(32)19-22/h7,9-10,12-15,19-21,26-28H,6,8,11,16-18H2,1-5H3/b15-14+/t21-,26+,27+,28+,31-/m0/s1
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| InChIKey |
GDQQXUOCRGYYMF-JXIGPWNZSA-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