VIF
Summary
| Name: | Flopristin |
| Formula: | C28 H38 F N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 531.616 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R,4R,5E,10E,12E,14S,16R,26aR)-16-fluoro-14-hydroxy-4,12-dimethyl-3-(propan-2-yl)-3,4,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,7H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,22-trione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C2N1CCCC1C(=O)OC(C(C=CC(=O)NCC=CC(=CC(O)CC(F)Cc3nc2co3)C)C)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C28H38FN3O6/c1-17(2)26-19(4)9-10-24(34)30-11-5-7-18(3)13-21(33)14-20(29)15-25-31-22(16-37-25)27(35)32-12-6-8-23(32)28(36)38-26/h5,7,9-10,13,16-17,19-21,23,26,33H,6,8,11-12,14-15H2,1-4H3,(H,30,34)/b7-5+,10-9+,18-13+/t19-,20-,21-,23-,26-/m1/s1 |
| InChIKey | InChI | 1.03 | DFSJQGCLWZVMOD-IQIMCDJDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H]1OC(=O)[C@H]2CCCN2C(=O)c3coc(C[C@H](F)C[C@H](O)/C=C(C)/C=C/CNC(=O)\C=C\[C@H]1C)n3 |
| SMILES | CACTVS | 3.385 | CC(C)[CH]1OC(=O)[CH]2CCCN2C(=O)c3coc(C[CH](F)C[CH](O)C=C(C)C=CCNC(=O)C=C[CH]1C)n3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@@H]1/C=C/C(=O)NC/C=C/C(=C/[C@H](C[C@H](Cc2nc(co2)C(=O)N3CCC[C@@H]3C(=O)O[C@@H]1C(C)C)F)O)/C |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC1C=CC(=O)NCC=CC(=CC(CC(Cc2nc(co2)C(=O)N3CCCC3C(=O)OC1C(C)C)F)O)C |
