XXT
Summary
| Name: | [(3aS,5R,5aS,6S,8S,8aS,9S,9aR)-9-acetyloxy-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate |
| Synonyms: | Britannin |
| Formula: | C19 H26 O7 |
| Formal charge: | 0 |
| Formula weight: | 366.406 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.5 | [(3~{a}~{S},5~{R},5~{a}~{S},6~{S},8~{S},8~{a}~{S},9~{S},9~{a}~{R})-9-acetyloxy-5,8~{a}-dimethyl-1-methylidene-8-oxidanyl-2-oxidanylidene-4,5,5~{a},6,7,8,9,9~{a}-octahydro-3~{a}~{H}-azuleno[6,5-b]furan-6-yl] ethanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C19H26O7/c1-8-6-12-15(9(2)18(23)26-12)17(25-11(4)21)19(5)14(22)7-13(16(8)19)24-10(3)20/h8,12-17,22H,2,6-7H2,1,3-5H3/t8-,12+,13+,14+,15-,16-,17+,19-/m1/s1 |
| InChIKey | InChI | 1.03 | JXEGMONJOSAULB-IZZBGLMFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2[C@H](OC(C)=O)[C@]3(C)[C@@H](O)C[C@H](OC(C)=O)[C@@H]13 |
| SMILES | CACTVS | 3.385 | C[CH]1C[CH]2OC(=O)C(=C)[CH]2[CH](OC(C)=O)[C]3(C)[CH](O)C[CH](OC(C)=O)[CH]13 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1[C@H](C[C@@H]3O)OC(=O)C)C)OC(=O)C)C(=C)C(=O)O2 |
| SMILES | OpenEye OEToolkits | 2.0.5 | CC1CC2C(C(C3(C1C(CC3O)OC(=O)C)C)OC(=O)C)C(=C)C(=O)O2 |
