Demethyldihydrothebanine acetate
PubChem CID: 10075
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| Compound Synonyms | Thebacon, Acedicon, Dihydrocodeinone enol acetate, Demethyldihydrothebaine, acetate, 466-90-0, Acetyldihydrochodeinone, Demethyldihydrothebaine acetate (ester), (9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) acetate, Thebaine, acetate, Thebaine, demethyldihydro-, acetate (ester), 3-methoxy-17-methyl-6,7-didehydro-4,5-epoxymorphinan-6-yl acetate, Thebaine, acetate (ester), 3-Methoxy-N-methyl-4,5-epoxymorphin-6-en-6-yl acetate, Demethyldihydrothebanine acetate, SCHEMBL1649199, CHEMBL4743744, DTXSID00861956, Morphinan-6-ol, 6,7-didehydro-4,5-epoxy-3-methoxy-17-methyl-, acetate, (5.alpha.)-, Morphinan-6-ol, 6,7-didehydro-4,5.alpha.-epoxy-3-methoxy-17-methyl-, acetate (ester), Morphinan-6-ol, 6,7-didehydro-4,5.alpha.-epoxy-3-methoxy-17-methyl-,acetate, Morphinan-6-ol, 6,7-didehydro-4,5-epoxy-3-methoxy-17-methyl-, acetate (ester), (5.alpha.)-, NSC117860, NSC404373, NSC-404373, NS00005004, Morphinan-6-ol,7-didehydro-4,5.alpha.-epoxy-3-methoxy-17-methyl-, acetate, WLN: T B6566 B6/CO 4ABBC R BX HO PN EU GHT&&TTJ FOV1 JO1 P1, Morphinan-6-ol,7-didehydro-4,5-epoxy-3-methoxy-17-methyl-, acetate (ester), (5.alpha.)-, Morphinan-6-ol,7-didehydro-4,5.alpha.-epoxy-3-methoxy-17-methyl-, acetate (ester) |
|---|---|
| Topological Polar Surface Area | 48.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 619.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C20H23NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RRJQTGHQFYTZOW-UHFFFAOYSA-N |
| Fcsp3 | 0.55 |
| Logs | -2.601 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.752 |
| Compound Name | Demethyldihydrothebanine acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 341.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 341.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 341.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4609234 |
| Inchi | InChI=1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4,6-7,13-14,19H,5,8-10H2,1-3H3 |
| Smiles | CC(=O)OC1=CCC2C3CC4=C5C2(C1OC5=C(C=C4)OC)CCN3C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients