Obsolete: OSU
Summary
| Name: | N-OCTANOYLSUCROSE |
| Synonyms: | N-OCTANOYL-B-D-FRUCTOFURANOSYL-A-D-GLUCOPYRANOSIDE SUCROSE MONOCAPROYLATE |
| Formula: | C20 H36 O12 |
| Formal charge: | 0 |
| Formula weight: | 468.493 Da |
| Component type: | saccharide |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 6-O-octanoyl-beta-D-fructofuranosyl alpha-D-glucopyranoside |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxolan-2-yl]methyl octanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OCC2OC(OC1OC(CO)C(O)C(O)C1O)(C(O)C2O)CO)CCCCCCC |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCCCCC(=O)OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.341 | CCCCCCCC(=O)OC[CH]1O[C](CO)(O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCCCCC(=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)CO)O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCCCCC(=O)OCC1C(C(C(O1)(CO)OC2C(C(C(C(O2)CO)O)O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C20H36O12/c1-2-3-4-5-6-7-13(23)29-9-12-15(25)18(28)20(10-22,31-12)32-19-17(27)16(26)14(24)11(8-21)30-19/h11-12,14-19,21-22,24-28H,2-10H2,1H3/t11-,12-,14-,15-,16+,17-,18+,19-,20+/m1/s1 |
| InChIKey | InChI | 1.03 | AWSYOWHJNGZJGU-OASARBKBSA-N |
