Codeine methyl ether
PubChem CID: 5492619
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| Compound Synonyms | Methylcodeine, Codeine methyl ether, 2859-16-7, 6-O-Methyl Codeine, 6-O-METHYLCODEINE, O(6)-Codeine methyl ether, 15M9MY9A04, (4R,4aR,7S,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline, Dimethylmorphine, O6-Methylcodeine, 7,8-Didehydro-4,5alpha-epoxy-3,6alpha-dimethoxy-17-methylmorphinan (O-Methylcodeine), 6-O-Methyl Codeine (1mg/ml in Acetonitrile), EINECS 220-674-1, UNII-15M9MY9A04, O-Methylcodeine, 6-Methoxycodeine, Morphinan, 7,8-didehydro-4,5-epoxy-3,6-dimethoxy-17-methyl-, (5.alpha.,6.alpha.)-, Di-O-methylmorphine, Morphine Dimethyl Ether, (5alpha,6alpha)-7,8-Didehydro-4,5-epoxy-3,6-dimethoxy-17-methylmorphinan, CHEMBL412301, SCHEMBL1490396, DTXSID30951258, HGPQAWTZLJXCTC-SSTWWWIQSA-N, AKOS015968308, Morphinan, 7,8-didehydro-3,6-alpha-dimethoxy-4,5-alpha-epoxy-17-methyl-, FM25480, O-Methylcodeine 0.1 mg/ml in Acetonitrile, NS00050021, CODEINE MONOHYDRATE IMPURITY A [EP IMPURITY], Q27251732, 3,6-Dimethoxy-17-methyl-7,8-didehydro-4,5-epoxymorphinan, CODEINE HYDROCHLORIDE DIHYDRATE IMPURITY A [EP IMPURITY], CODEINE PHOSPHATE HEMIHYDRATE IMPURITY A [EP IMPURITY], CODEINE PHOSPHATE SESQUIHYDRATE IMPURITY A [EP IMPURITY], (5a,6a)-7,8-didehydro-4,5-epoxy-3,6-dimethoxy-17-methylmorphinan, HYDROCODONE HYDROGEN TARTRATE 2.5-HYDRATE IMPURITY F [EP IMPURITY], 4,5.ALPHA.-EPOXY-3,6.ALPHA.-DIMETHOXY-17-METHYL-7,8-DIDEHYDROMORPHINAN, 7,8-Didehydro-4,5?-epoxy-3,6?-dimethoxy-17-methylmorphinan (O-Methylcodeine), Codeine impurity A 7,8-didehydro-4,5a-epoxy-3,6a-dimethoxy-17-methylmorphinan (o-methylcodeine) |
|---|---|
| Topological Polar Surface Area | 30.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 523.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P41145, P41143, P35372 |
| Iupac Name | (4R,4aR,7S,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline |
| Prediction Hob | 1.0 |
| Target Id | NPT272, NPT271, NPT145 |
| Xlogp | 1.7 |
| Molecular Formula | C19H23NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HGPQAWTZLJXCTC-SSTWWWIQSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -2.608 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.586 |
| Compound Name | Codeine methyl ether |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 313.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 313.168 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 313.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9025048782608693 |
| Inchi | InChI=1S/C19H23NO3/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/h4-7,12-13,15,18H,8-10H2,1-3H3/t12-,13+,15-,18-,19-/m0/s1 |
| Smiles | CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Microstigma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chrozophora Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all