ZHL
Summary
| Name: | (3S,3aR,5S,6S,6aS)-2-oxohexahydro-2H-3,5-methanocyclopenta[b]furan-6-yl 2-acetamido-2-deoxy-beta-D-glucopyranoside |
| Formula: | C16 H23 N O8 |
| Formal charge: | 0 |
| Formula weight: | 357.356 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,3aR,5S,6S,6aS)-2-oxohexahydro-2H-3,5-methanocyclopenta[b]furan-6-yl 2-acetamido-2-deoxy-beta-D-glucopyranoside |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-4,5-bis(oxidanyl)-2-[[(1~{S},2~{S},3~{S},6~{S},7~{R})-5-oxidanylidene-4-oxatricyclo[4.2.1.0^{3,7}]nonan-2-yl]oxy]oxan-3-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(=O)NC1C(O)C(O)C(CO)OC1OC1C2OC(=O)C3CC1CC23 |
| InChI | InChI | 1.06 | InChI=1S/C16H23NO8/c1-5(19)17-10-12(21)11(20)9(4-18)23-16(10)25-13-6-2-7-8(3-6)15(22)24-14(7)13/h6-14,16,18,20-21H,2-4H2,1H3,(H,17,19)/t6-,7+,8-,9+,10+,11+,12+,13-,14-,16-/m0/s1 |
| InChIKey | InChI | 1.06 | AZLZNNDRSGSYAX-NWESXJQGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]2[C@H]3C[C@@H]4[C@H](C3)C(=O)O[C@H]24 |
| SMILES | CACTVS | 3.385 | CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH]2[CH]3C[CH]4[CH](C3)C(=O)O[CH]24 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]3C[C@H]4[C@@H]2OC(=O)[C@H]4C3)CO)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)NC1C(C(C(OC1OC2C3CC4C2OC(=O)C4C3)CO)O)O |
