8M7
Summary
| Name: | N-[(2Z,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(phenylcarbamoyl)oxy]imino}tetrahydro-2H-pyran-3-yl]-2-ethylbutanamide |
| Formula: | C19 H27 N3 O7 |
| Formal charge: | 0 |
| Formula weight: | 409.434 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2Z,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(phenylcarbamoyl)oxy]imino}tetrahydro-2H-pyran-3-yl]-2-ethylbutanamide (non-preferred name) |
| OpenEye OEToolkits | 2.0.6 | [(~{Z})-[(3~{R},4~{R},5~{S},6~{R})-3-(2-ethylbutanoylamino)-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-ylidene]amino] ~{N}-phenylcarbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(C)C(CC)C(NC\1C(C(O)C(CO)OC/1=N/OC(Nc2ccccc2)=O)O)=O |
| InChI | InChI | 1.03 | InChI=1S/C19H27N3O7/c1-3-11(4-2)17(26)21-14-16(25)15(24)13(10-23)28-18(14)22-29-19(27)20-12-8-6-5-7-9-12/h5-9,11,13-16,23-25H,3-4,10H2,1-2H3,(H,20,27)(H,21,26)/b22-18-/t13-,14-,15-,16-/m1/s1 |
| InChIKey | InChI | 1.03 | ILCJHDDOBKGXME-OXSJTRRESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(CC)C(=O)N[C@@H]/1[C@@H](O)[C@H](O)[C@@H](CO)OC/1=N/OC(=O)Nc2ccccc2 |
| SMILES | CACTVS | 3.385 | CCC(CC)C(=O)N[CH]1[CH](O)[CH](O)[CH](CO)OC1=NOC(=O)Nc2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCC(CC)C(=O)N[C@@H]\1[C@H]([C@@H]([C@H](O/C1=N\OC(=O)Nc2ccccc2)CO)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCC(CC)C(=O)NC1C(C(C(OC1=NOC(=O)Nc2ccccc2)CO)O)O |
