TIR
Summary
| Name: | TIRANDAMYCIN E |
| Formula: | C22 H29 N O6 |
| Formal charge: | 0 |
| Formula weight: | 403.469 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.6.1 | (3Z)-3-[(2E,4E,6R)-1-hydroxy-6-[(1S,4S,5S,6R,7R)-4-hydroxy-1,2,6-trimethyl-8,9-dioxabicyclo[3.3.1]non-2-en-7-yl]-4-methyl-hepta-2,4-dienylidene]pyrrolidine-2,4-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.352 | C[C@H](\C=C(C)\C=C\C(O)=C1/C(=O)CNC1=O)[C@H]2O[C@@]3(C)O[C@@H]([C@@H]2C)[C@@H](O)C=C3C |
| SMILES | CACTVS | 3.352 | C[CH](C=C(C)C=CC(O)=C1C(=O)CNC1=O)[CH]2O[C]3(C)O[CH]([CH]2C)[CH](O)C=C3C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | C[C@H]1[C@H]2[C@H](C=C([C@](O2)(O[C@@H]1[C@H](C)\C=C(/C)\C=C\C(=C\3/C(=O)CNC3=O)\O)C)C)O |
| SMILES | OpenEye OEToolkits | 1.6.1 | CC1C2C(C=C(C(O2)(OC1C(C)C=C(C)C=CC(=C3C(=O)CNC3=O)O)C)C)O |
| InChI | InChI | 1.03 | InChI=1S/C22H29NO6/c1-11(6-7-15(24)18-17(26)10-23-21(18)27)8-12(2)19-14(4)20-16(25)9-13(3)22(5,28-19)29-20/h6-9,12,14,16,19-20,24-25H,10H2,1-5H3,(H,23,27)/b7-6+,11-8+,18-15-/t12-,14-,16+,19-,20+,22+/m1/s1 |
| InChIKey | InChI | 1.03 | ADEAEUKXVJOXIM-YNKBRHJSSA-N |
