K0F
Summary
| Name: | 16,17-dimethoxy-21-(4-pyridin-4-ylbutyl)-5,7-dioxa-13$l^{4}-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(21),2(10),3,8,13,15,17,19-octaene |
| Synonyms: | Berberine |
| Formula: | C29 H29 N2 O4 |
| Formal charge: | 1 |
| Formula weight: | 469.552 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | 16,17-dimethoxy-21-(4-pyridin-4-ylbutyl)-5,7-dioxa-13-azoniapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(21),2(10),3,8,13,15,17,19-octaene |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C29H29N2O4/c1-32-25-8-7-21-22(6-4-3-5-19-9-12-30-13-10-19)28-23-16-27-26(34-18-35-27)15-20(23)11-14-31(28)17-24(21)29(25)33-2/h7-10,12-13,15-17H,3-6,11,14,18H2,1-2H3/q+1 |
| InChIKey | InChI | 1.06 | YAGGXYGFEKMOOG-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc2c(CCCCc3ccncc3)c4c5cc6OCOc6cc5CC[n+]4cc2c1OC |
| SMILES | CACTVS | 3.385 | COc1ccc2c(CCCCc3ccncc3)c4c5cc6OCOc6cc5CC[n+]4cc2c1OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1ccc2c(c1OC)c[n+]3c(c2CCCCc4ccncc4)-c5cc6c(cc5CC3)OCO6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1ccc2c(c1OC)c[n+]3c(c2CCCCc4ccncc4)-c5cc6c(cc5CC3)OCO6 |
