3U2
Summary
| Name: | N-[(1S,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methylcyclohexyl]benzamide |
| Formula: | C14 H19 N O4 |
| Formal charge: | 0 |
| Formula weight: | 265.305 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(1S,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methylcyclohexyl]benzamide |
| OpenEye OEToolkits | 1.9.2 | N-[(1S,2R,3R,4S,5R)-2-methyl-3,4,5-tris(oxidanyl)cyclohexyl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC1C(C(O)C(O)C(O)C1)C)c2ccccc2 |
| InChI | InChI | 1.03 | InChI=1S/C14H19NO4/c1-8-10(7-11(16)13(18)12(8)17)15-14(19)9-5-3-2-4-6-9/h2-6,8,10-13,16-18H,7H2,1H3,(H,15,19)/t8-,10+,11-,12-,13+/m1/s1 |
| InChIKey | InChI | 1.03 | LSIKOCGDCMQNSQ-GIVNFFOOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1[C@@H](O)[C@@H](O)[C@H](O)C[C@@H]1NC(=O)c2ccccc2 |
| SMILES | CACTVS | 3.385 | C[CH]1[CH](O)[CH](O)[CH](O)C[CH]1NC(=O)c2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@@H]1[C@H](C[C@H]([C@@H]([C@@H]1O)O)O)NC(=O)c2ccccc2 |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC1C(CC(C(C1O)O)O)NC(=O)c2ccccc2 |
