[2,2'-Bimorphinan]-3,3',6,6'-tetrol, 7,7',8,8'-tetradehydro-4,5:4',5'-diepoxy-17,17'-dimethyl-, (5alpha,6alpha)-(5'alpha,6'alpha)-
PubChem CID: 234570
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| Compound Synonyms | Pseudomorphine, y-Morphine, Dehydromorphine, [2,2'-Bimorphinan]-3,3',6,6'-tetrol, 7,7',8,8'-tetradehydro-4,5:4',5'-diepoxy-17,17'-dimethyl-, (5.alpha.,6.alpha.)-(5'.alpha.,6'.alpha.)-, CHEBI:169477, 7,7',8,8'-Tetrahydro-4,5:4',5'-diepoxy-17,17'-dimethyl[2,2'-bimorphinan], 9CI, 10-(7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzouro[3,2-e]isoquinolin-10-yl)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzouro[3,2-e]isoquinoline-7,9-diol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 106.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2CC3CC(C4CC5CC6CCCC78C(CCCC67)CC(C4)C58)CC4CC5CCCC2(C5C1)C43 |
| Np Classifier Class | Morphinan alkaloids |
| Deep Smiles | CNCCCCC6Ccc6cOC9CC=C%11))O))))ccc6)cccCCNC)CCCc8cc%12O))OC5CO)C=CC%139))))))))))))))))))O |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Morphinans |
| Scaffold Graph Node Level | C1CC2OC3CC(C4CC5CC6NCCC78C(CCCC67)OC(C4)C58)CC4CC5NCCC2(C5C1)C43 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10-(7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol |
| Prediction Hob | 0.0 |
| Class | Morphinans |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.8 |
| Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H36N2O6 |
| Scaffold Graph Node Bond Level | C1=CC2C3Cc4cc(-c5cc6c7c(c5)OC5CC=CC8C(C6)NCCC758)cc5c4C2(CCN3)C(C1)O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FOJYFDFNGPRXDR-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5294117647058824 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | 2,2'-Bimorphine, 2,2'Bimorphine, 7,7',8,8'-Tetrahydro-4,5:4',5'-diepoxy-17,17'-dimethyl[2,2'-bimorphinan], 9ci, Dehydromorphine, Oxydimorphine, Oxymorphine, Pseudomorphine, oxydimorphine |
| Esol Class | Moderately soluble |
| Functional Groups | CC=CC, CN(C)C, CO, cO, cOC |
| Compound Name | [2,2'-Bimorphinan]-3,3',6,6'-tetrol, 7,7',8,8'-tetradehydro-4,5:4',5'-diepoxy-17,17'-dimethyl-, (5alpha,6alpha)-(5'alpha,6'alpha)- |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 568.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -5.268882571428575 |
| Inchi | InChI=1S/C34H36N2O6/c1-35-9-7-33-19-3-5-23(37)31(33)41-29-25(33)15(13-21(19)35)11-17(27(29)39)18-12-16-14-22-20-4-6-24(38)32-34(20,8-10-36(22)2)26(16)30(42-32)28(18)40/h3-6,11-12,19-24,31-32,37-40H,7-10,13-14H2,1-2H3 |
| Smiles | CN1CCC23C4C1CC5=CC(=C(C(=C52)OC3C(C=C4)O)O)C6=C(C7=C8C(=C6)CC9C1C8(CCN9C)C(O7)C(C=C1)O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Morphinans |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Papaver Sommiferum (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Reference:ISBN:9788172363130