General Information of the Compound
| Compound ID |
CP0529939
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| Compound Name |
(1S,3'R,4'S,5'S,6'R)-6-(4-tert-butylbenzyl)-5-chloro-6'-(hydroxymethyl)-3',4',5',6'-tetrahydro-3H-spiro[isobenzofuran-1,2'-pyran]-3',4',5'-triol
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| Structure |
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| Formula |
C24H29ClO6
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| Molecular Weight |
448.943
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| Canonical SMILES |
CC(C)(C)c1ccc(Cc2cc3c(CO[C@]33O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2Cl)cc1
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| InChI |
InChI=1S/C24H29ClO6/c1-23(2,3)16-6-4-13(5-7-16)8-14-9-17-15(10-18(14)25)12-30-24(17)22(29)21(28)20(27)19(11-26)31-24/h4-7,9-10,19-22,26-29H,8,11-12H2,1-3H3/t19-,20-,21+,22-,24+/m1/s1
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| InChIKey |
XIDXYMQKEBBXHI-AREVGRJGSA-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