Thebaine N-oxide
PubChem CID: 15450568
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| Compound Synonyms | Thebaine N-oxide, 81600-02-4, (4R,7aR,12bS)-7,9-dimethoxy-3-methyl-3-oxido-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro(3,2-e)isoquinolin-3-ium, (4R,7aR,12bS)-7,9-dimethoxy-3-methyl-3-oxido-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium, Morphinan, 6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methyl-, 17-oxide, (5a)-, Thebaine N-Oxide |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 45.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCCC45C(CCCC34)CC(C1)C25 |
| Np Classifier Class | Morphinan alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COC=CC=C[C@][C@H]6Occ5cC[C@H]9[N+]CC%11))[O-])C))))ccc6OC |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Morphinans |
| Scaffold Graph Node Level | C1CC2CC3NCCC45C(CCCC34)OC(C1)C25 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 631.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4R,7aR,12bS)-7,9-dimethoxy-3-methyl-3-oxido-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H21NO4 |
| Scaffold Graph Node Bond Level | C1=CC2Oc3cccc4c3C23CC[NH2+]C(C4)C3=C1 |
| Inchi Key | PMXUJDPQAVEYII-CMUWLYKVSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | thebaine-n-oxide |
| Esol Class | Soluble |
| Functional Groups | COC1=CC=C(C)CC1, C[N+](C)(C)[O-], cOC |
| Compound Name | Thebaine N-oxide |
| Exact Mass | 327.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 327.147 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 327.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H21NO4/c1-20(21)9-8-19-12-5-7-15(23-3)18(19)24-17-14(22-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+,20?/m1/s1 |
| Smiles | C[N+]1(CC[C@]23[C@@H]4C(=CC=C2[C@H]1CC5=C3C(=C(C=C5)OC)O4)OC)[O-] |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
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