General Information of the Compound
| Compound ID |
CP0420454
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| Compound Name |
(3aS,5aS,6R,7S,9aR,9bR)-6-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-7-hydroxy-6,9a-dimethyl-3a,4,5,5a,7,8,9,9b-octahydro-3H-benzo[g][2]benzofuran-1-one
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| Structure |
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| Formula |
C27H30FNO3
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| Molecular Weight |
435.539
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| Canonical SMILES |
C[C@@]12CC[C@H](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/C27H30FNO3/c1-26(12-10-21-8-6-18(15-29-21)17-4-3-5-20(28)14-17)22-9-7-19-16-32-25(31)24(19)27(22,2)13-11-23(26)30/h3-6,8,10,12,14-15,19,22-24,30H,7,9,11,13,16H2,1-2H3/b12-10+/t19-,22-,23+,24+,26-,27-/m1/s1
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| InChIKey |
LYJUBJIYZZMYST-XAHWSZJSSA-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