General Information of the Compound
| Compound ID |
CP0408198
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| Compound Name |
(3R)-3-[(3S,4aS,5S,6S,8aR)-3-(furan-3-yl)-5-methoxycarbonyl-4a,6-dimethyl-1-oxo-3,4,5,7,8,8a-hexahydroisochromen-6-yl]-4-methoxy-4-oxobutanoic acid
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| Structure |
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| Formula |
C22H28O9
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| Molecular Weight |
436.457
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| Canonical SMILES |
COC(=O)[C@H](CC(O)=O)[C@]1(C)CC[C@H]2C(=O)O[C@@H](C[C@]2(C)[C@H]1C(=O)OC)c1ccoc1
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| InChI |
InChI=1S/C22H28O9/c1-21(14(9-16(23)24)18(25)28-3)7-5-13-19(26)31-15(12-6-8-30-11-12)10-22(13,2)17(21)20(27)29-4/h6,8,11,13-15,17H,5,7,9-10H2,1-4H3,(H,23,24)/t13-,14-,15-,17-,21-,22-/m0/s1
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| InChIKey |
PWOAPAYAZIUOOU-PFECHYNCSA-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