3GH
Summary
| Name: | N-{(2S,3R)-1-[(3-deoxy-alpha-D-xylo-hexopyranosyl)oxy]-3-hydroxyoctadecan-2-yl}hexacosanamide |
| Formula: | C50 H99 N O7 |
| Formal charge: | 0 |
| Formula weight: | 826.324 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{(2S,3R)-1-[(3-deoxy-alpha-D-xylo-hexopyranosyl)oxy]-3-hydroxyoctadecan-2-yl}hexacosanamide |
| OpenEye OEToolkits | 1.7.0 | N-[(2S,3R)-1-[(2S,3R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-octadecan-2-yl]hexacosanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(COC1OC(C(O)CC1O)CO)C(O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCC |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)C[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC |
| SMILES | CACTVS | 3.370 | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)C[CH]1O)[CH](O)CCCCCCCCCCCCCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H](C[C@H]([C@H](O1)CO)O)O)[C@@H](CCCCCCCCCCCCCCC)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(CC(C(O1)CO)O)O)C(CCCCCCCCCCCCCCC)O |
| InChI | InChI | 1.03 | InChI=1S/C50H99NO7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-49(56)51-44(43-57-50-47(55)41-46(54)48(42-52)58-50)45(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h44-48,50,52-55H,3-43H2,1-2H3,(H,51,56)/t44-,45+,46+,47+,48+,50-/m0/s1 |
| InChIKey | InChI | 1.03 | XFTWWKOPEFGPIP-AYIWZJAFSA-N |
