YAT
Summary
| Name: | emetine |
| Synonyms: | (2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine |
| Formula: | C29 H40 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 480.639 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5S)-6',7',10,11-tetramethoxyemetan |
| OpenEye OEToolkits | 2.0.7 | (2~{S},3~{R},11~{b}~{S})-2-[[(1~{R})-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11~{b}-hexahydro-1~{H}-benzo[a]quinolizine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | COc1cc2CCNC(CC3CC4c5cc(OC)c(OC)cc5CCN4CC3CC)c2cc1OC |
| InChI | InChI | 1.06 | InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1 |
| InChIKey | InChI | 1.06 | AUVVAXYIELKVAI-CKBKHPSWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5cc(OC)c(OC)cc45 |
| SMILES | CACTVS | 3.385 | CC[CH]1CN2CCc3cc(OC)c(OC)cc3[CH]2C[CH]1C[CH]4NCCc5cc(OC)c(OC)cc45 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@H]1CN2CCc3cc(c(cc3[C@@H]2C[C@@H]1C[C@@H]4c5cc(c(cc5CCN4)OC)OC)OC)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC1CN2CCc3cc(c(cc3C2CC1CC4c5cc(c(cc5CCN4)OC)OC)OC)OC |
