KG5
Summary
| Name: | (2~{R},3~{R},4~{R},5~{S})-1-[5-[[4-(3,4-dihydro-2~{H}-1,5-benzodioxepin-7-yl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol |
| Formula: | C27 H37 N O7 |
| Formal charge: | 0 |
| Formula weight: | 487.585 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{R},4~{R},5~{S})-1-[5-[[4-(3,4-dihydro-2~{H}-1,5-benzodioxepin-7-yl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C27H37NO7/c29-17-22-26(31)27(32)23(30)16-28(22)11-2-1-3-12-33-18-19-5-7-20(8-6-19)21-9-10-24-25(15-21)35-14-4-13-34-24/h5-10,15,22-23,26-27,29-32H,1-4,11-14,16-18H2/t22-,23+,26-,27-/m1/s1 |
| InChIKey | InChI | 1.03 | FGUXCOMLHUOVQN-QGNCETNGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc2ccc(cc2)c3ccc4OCCCOc4c3 |
| SMILES | CACTVS | 3.385 | OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCCCCOCc2ccc(cc2)c3ccc4OCCCOc4c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1COCCCCCN2C[C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O)c3ccc4c(c3)OCCCO4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1COCCCCCN2CC(C(C(C2CO)O)O)O)c3ccc4c(c3)OCCCO4 |
