DQT
Summary
| Name: | methyl 3-deoxy-2-O-(4-methylbenzoyl)-3-[(4-methylbenzoyl)amino]-beta-D-talopyranoside |
| Synonyms: | methyl 3-deoxy-2-O-4-toluoyl-3-(4-toluoyl)amino-beta-D-talopyranoside |
| Formula: | C23 H27 N O7 |
| Formal charge: | 0 |
| Formula weight: | 429.463 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl 3-deoxy-2-O-(4-methylbenzoyl)-3-[(4-methylbenzoyl)amino]-beta-D-talopyranoside |
| OpenEye OEToolkits | 1.7.2 | [(2R,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4-[(4-methylphenyl)carbonylamino]-5-oxidanyl-oxan-3-yl] 4-methylbenzoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(c1ccc(cc1)C)NC3C(O)C(OC(OC)C3OC(=O)c2ccc(cc2)C)CO |
| InChI | InChI | 1.03 | InChI=1S/C23H27NO7/c1-13-4-8-15(9-5-13)21(27)24-18-19(26)17(12-25)30-23(29-3)20(18)31-22(28)16-10-6-14(2)7-11-16/h4-11,17-20,23,25-26H,12H2,1-3H3,(H,24,27)/t17-,18+,19+,20+,23-/m1/s1 |
| InChIKey | InChI | 1.03 | JAFWXWFXUIGQMJ-YCNIMBIBSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](NC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c3ccc(C)cc3 |
| SMILES | CACTVS | 3.370 | CO[CH]1O[CH](CO)[CH](O)[CH](NC(=O)c2ccc(C)cc2)[CH]1OC(=O)c3ccc(C)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | Cc1ccc(cc1)C(=O)N[C@H]2[C@H]([C@H](O[C@H]([C@H]2OC(=O)c3ccc(cc3)C)OC)CO)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | Cc1ccc(cc1)C(=O)NC2C(C(OC(C2OC(=O)c3ccc(cc3)C)OC)CO)O |
