LE6
Summary
| Name: | (2S,3R,4R,5S,6R)-2-[4-chloranyl-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Synonyms: | Dapagliflozin |
| Formula: | C21 H25 Cl O6 |
| Formal charge: | 0 |
| Formula weight: | 408.873 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},3~{R},4~{R},5~{S},6~{R})-2-[4-chloranyl-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C21H25ClO6/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21/h3-8,10,17-21,23-26H,2,9,11H2,1H3/t17-,18-,19+,20-,21+/m1/s1 |
| InChIKey | InChI | 1.06 | JVHXJTBJCFBINQ-ADAARDCZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOc1ccc(Cc2cc(ccc2Cl)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1 |
| SMILES | CACTVS | 3.385 | CCOc1ccc(Cc2cc(ccc2Cl)[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCOc1ccc(cc1)Cc2cc(ccc2Cl)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCOc1ccc(cc1)Cc2cc(ccc2Cl)C3C(C(C(C(O3)CO)O)O)O |
