General Information of the Compound
| Compound ID |
CP0559305
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| Compound Name |
(1S,2R,4aS,5R,6S,8aS)-1,6-bis(1,3-dithiolan-2-yl)-5-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-ol
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| Structure |
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| Formula |
C31H38FNOS4
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| Molecular Weight |
587.917
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| Canonical SMILES |
C[C@@]12CC[C@@H](O)[C@@](C)(C3SCCS3)[C@H]1CC[C@H](C1SCCS1)[C@H]2\C=C\c1ccc(cn1)-c1cccc(F)c1
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| InChI |
InChI=1S/C31H38FNOS4/c1-30-13-12-27(34)31(2,29-37-16-17-38-29)26(30)11-9-24(28-35-14-15-36-28)25(30)10-8-23-7-6-21(19-33-23)20-4-3-5-22(32)18-20/h3-8,10,18-19,24-29,34H,9,11-17H2,1-2H3/b10-8+/t24-,25+,26-,27+,30-,31-/m0/s1
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| InChIKey |
JTYMWXWDYPZPGU-VWARLTOISA-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