General Information of the Compound
| Compound ID |
CP0571085
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| Compound Name |
[(3aS,5aS,6R,7R,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] acetate
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| Structure |
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| Formula |
C29H32FNO4
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| Molecular Weight |
477.576
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| Canonical SMILES |
CC(=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/C29H32FNO4/c1-18(32)35-25-12-14-29(3)24(10-8-21-17-34-27(33)26(21)29)28(25,2)13-11-23-9-7-20(16-31-23)19-5-4-6-22(30)15-19/h4-7,9,11,13,15-16,21,24-26H,8,10,12,14,17H2,1-3H3/b13-11+/t21-,24-,25-,26+,28-,29-/m1/s1
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| InChIKey |
UUIBQQJKIJXJJR-OIHIXKQISA-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