A1IPC
Summary
| Name: | (2~{S},3~{S},4~{S},5~{S})-2-heptyl-5-(hydroxymethyl)pyrrolidine-3,4-diol |
| Formula: | C12 H25 N O3 |
| Formal charge: | 0 |
| Formula weight: | 231.332 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},3~{S},4~{S},5~{S})-2-heptyl-5-(hydroxymethyl)pyrrolidine-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C12H25NO3/c1-2-3-4-5-6-7-9-11(15)12(16)10(8-14)13-9/h9-16H,2-8H2,1H3/t9-,10-,11-,12-/m0/s1 |
| InChIKey | InChI | 1.06 | ZHCDSIQDIBIMCV-BJDJZHNGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O |
| SMILES | CACTVS | 3.385 | CCCCCCC[CH]1N[CH](CO)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCC[C@H]1[C@@H]([C@H]([C@@H](N1)CO)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCC1C(C(C(N1)CO)O)O |
