DSU
Summary
| Name: | ((2R,3S,4S,5S)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)-5-((2R,3S,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHOXY-TETRAHYDRO-2H-PYRAN-2-YLOXY)-TETRAHYDROFURAN-2-YL)METHYL NONANOATE |
| Formula: | C22 H40 O12 |
| Formal charge: | 0 |
| Formula weight: | 496.546 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | [(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxytetrahydro-2H-pyran-2-yl]oxy}tetrahydrofuran-2-yl]methyl decanoate (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxy-oxan-2-yl]oxy-oxolan-2-yl]methyl decanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OCC2OC(OC1OC(OC)C(O)C(O)C1O)(CO)C(O)C2O)CCCCCCCCC |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCCCCCCC(=O)OC[C@H]1O[C@@](CO)(O[C@H]2O[C@@H](OC)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.341 | CCCCCCCCCC(=O)OC[CH]1O[C](CO)(O[CH]2O[CH](OC)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@](O1)(CO)O[C@@H]2[C@H]([C@H]([C@@H]([C@@H](O2)OC)O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCCCCCCC(=O)OCC1C(C(C(O1)(CO)OC2C(C(C(C(O2)OC)O)O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C22H40O12/c1-3-4-5-6-7-8-9-10-14(24)31-11-13-15(25)19(29)22(12-23,33-13)34-21-18(28)16(26)17(27)20(30-2)32-21/h13,15-21,23,25-29H,3-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,20-,21-,22+/m1/s1 |
| InChIKey | InChI | 1.03 | GCKKEFVHVGTJPT-PZOSHJPSSA-N |
