A1AC0
Summary
| Name: | 4-methyl-2-oxo-2H-1-benzopyran-7-yl 2-acetamido-2-deoxy-beta-D-glucopyranoside |
| Formula: | C18 H21 N O8 |
| Formal charge: | 0 |
| Formula weight: | 379.361 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-methyl-2-oxo-2H-1-benzopyran-7-yl 2-acetamido-2-deoxy-beta-D-glucopyranoside |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-2-(4-methyl-2-oxidanylidene-chromen-7-yl)oxy-4,5-bis(oxidanyl)oxan-3-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(=O)NC1C(O)C(O)C(CO)OC1Oc1cc2OC(=O)C=C(C)c2cc1 |
| InChI | InChI | 1.06 | InChI=1S/C18H21NO8/c1-8-5-14(22)26-12-6-10(3-4-11(8)12)25-18-15(19-9(2)21)17(24)16(23)13(7-20)27-18/h3-6,13,15-18,20,23-24H,7H2,1-2H3,(H,19,21)/t13-,15-,16-,17-,18-/m1/s1 |
| InChIKey | InChI | 1.06 | QCTHLCFVVACBSA-JVNHZCFISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc2ccc3C(=CC(=O)Oc3c2)C |
| SMILES | CACTVS | 3.385 | CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1Oc2ccc3C(=CC(=O)Oc3c2)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=CC(=O)Oc2c1ccc(c2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1=CC(=O)Oc2c1ccc(c2)OC3C(C(C(C(O3)CO)O)O)NC(=O)C |
