D4R
Summary
| Name: | (4R,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline |
| Synonyms: | Thebaine |
| Formula: | C19 H21 N O3 |
| Formal charge: | 0 |
| Formula weight: | 311.375 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (4~{R},7~{a}~{R},12~{b}~{S})-7,9-dimethoxy-3-methyl-2,4,7~{a},13-tetrahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinoline |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1 |
| InChIKey | InChI | 1.03 | FQXXSQDCDRQNQE-VMDGZTHMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC1=CC=C2[C@H]3Cc4ccc(OC)c5O[C@@H]1[C@]2(CCN3C)c45 |
| SMILES | CACTVS | 3.385 | COC1=CC=C2[CH]3Cc4ccc(OC)c5O[CH]1[C]2(CCN3C)c45 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1CC[C@]23c4c5ccc(c4O[C@H]2C(=CC=C3[C@H]1C5)OC)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1CCC23c4c5ccc(c4OC2C(=CC=C3C1C5)OC)OC |
