General Information of the Compound
| Compound ID |
CP0512782
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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] butanoate
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| Structure |
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| Formula |
C31H36FNO4
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| Molecular Weight |
505.63
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| Canonical SMILES |
CCCC(=O)O[C@H]1CC[C@@]2(C)[C@H]3[C@@H](COC3=O)CC[C@@H]2[C@]1(C)\C=C\c1ccc(cn1)-c1cccc(F)c1
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| InChI |
InChI=1S/C31H36FNO4/c1-4-6-27(34)37-26-14-16-31(3)25(12-10-22-19-36-29(35)28(22)31)30(26,2)15-13-24-11-9-21(18-33-24)20-7-5-8-23(32)17-20/h5,7-9,11,13,15,17-18,22,25-26,28H,4,6,10,12,14,16,19H2,1-3H3/b15-13+/t22-,25-,26+,28+,30+,31-/m1/s1
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| InChIKey |
MBNGICLNOSVRPE-OXVHUCTKSA-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