7BT
Summary
| Name: | (~{Z})-~{N}-[2-[(2~{R},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide |
| Synonyms: | Laura237 |
| Formula: | C20 H29 N O9 |
| Formal charge: | 0 |
| Formula weight: | 427.446 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (~{Z})-~{N}-[2-[(2~{R},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C20H29NO9/c1-27-13-8-11(9-14(28-2)20(13)29-3)4-5-16(23)21-7-6-12-17(24)19(26)18(25)15(10-22)30-12/h4-5,8-9,12,15,17-19,22,24-26H,6-7,10H2,1-3H3,(H,21,23)/b5-4-/t12-,15-,17+,18+,19-/m1/s1 |
| InChIKey | InChI | 1.03 | PZZVIPJMQGXDNG-MLJSDRKUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(\C=C/C(=O)NCC[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC |
| SMILES | CACTVS | 3.385 | COc1cc(C=CC(=O)NCC[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)cc(OC)c1OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COc1cc(cc(c1OC)OC)/C=C\C(=O)NCC[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | COc1cc(cc(c1OC)OC)C=CC(=O)NCCC2C(C(C(C(O2)CO)O)O)O |
