YZ6
Summary
| Name: | (E,2R,3R,4S,5R)-N-[(3R)-3-(furan-2-yl)-3-phenyl-propyl]-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide |
| Formula: | C25 H35 N O6 |
| Formal charge: | 0 |
| Formula weight: | 445.549 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,3R,4S,5R,6E)-N-[(3R)-3-(furan-2-yl)-3-phenylpropyl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide (non-preferred name) |
| OpenEye OEToolkits | 1.7.6 | (E,2R,3R,4S,5R)-N-[(3R)-3-(furan-2-yl)-3-phenyl-propyl]-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCCC(c1occc1)c2ccccc2)C(OC)C(O)C(O)C(O)/C=C/C(C)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C25H35NO6/c1-25(2,3)14-12-19(27)21(28)22(29)23(31-4)24(30)26-15-13-18(20-11-8-16-32-20)17-9-6-5-7-10-17/h5-12,14,16,18-19,21-23,27-29H,13,15H2,1-4H3,(H,26,30)/b14-12+/t18-,19-,21+,22-,23-/m1/s1 |
| InChIKey | InChI | 1.03 | WQHBNFLTBJLEJU-VQDAETQCSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CO[C@H]([C@H](O)[C@@H](O)[C@H](O)\C=C\C(C)(C)C)C(=O)NCC[C@@H](c1occc1)c2ccccc2 |
| SMILES | CACTVS | 3.370 | CO[CH]([CH](O)[CH](O)[CH](O)C=CC(C)(C)C)C(=O)NCC[CH](c1occc1)c2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)(C)/C=C/[C@H]([C@@H]([C@H]([C@H](C(=O)NCC[C@H](c1ccccc1)c2ccco2)OC)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)(C)C=CC(C(C(C(C(=O)NCCC(c1ccccc1)c2ccco2)OC)O)O)O |
