General Information of the Compound
| Compound ID |
CP0416580
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| Compound Name |
(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
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| Structure |
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| Formula |
C24H22ClFO5S
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| Molecular Weight |
476.953
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| Canonical SMILES |
C[C@H]1O[C@]2(OCc3cc(Cl)c(Cc4ccc(s4)-c4ccc(F)cc4)cc23)[C@H](O)[C@@H](O)[C@@H]1O
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| InChI |
InChI=1S/C24H22ClFO5S/c1-12-21(27)22(28)23(29)24(31-12)18-9-14(19(25)10-15(18)11-30-24)8-17-6-7-20(32-17)13-2-4-16(26)5-3-13/h2-7,9-10,12,21-23,27-29H,8,11H2,1H3/t12-,21-,22+,23-,24+/m1/s1
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| InChIKey |
QQOVMYTZLNETAE-SQDBCEEMSA-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