Pseudomorphine
PubChem CID: 5488907
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| Compound Synonyms | Oxydimorphine, Pseudomorphine, 125-24-6, 2,2'Bimorphine, 2,2'-Dehydrobimorphine, UNII-AEZ78QX2G7, AEZ78QX2G7, 2,2'-Bimorphine, Pseudomorphine (C34 alkaloid), Pseudo Morphine (Morphine Impurity), PSEUDOMORPHINE [MI], MORPHINE SULFATE IMPURITY B [EP IMPURITY], (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)-, (4R,4aR,7S,7aR,12bS)-10-[(4R,4aR,7S,7aR,12bS)-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, MORPHINE SULFATE IMPURITY B (EP IMPURITY), Pseudomorphin, Pseudo Morphine (Morphine Impurity) (1mg/ml in Acetonitrile), SCHEMBL530865, DTXSID50924984, NS00113823, Q4353536, MORPHINE HYDROCHLORIDE IMPURITY B [EP IMPURITY], 2-(3,6-dihydroxy-17-methyl-7,8-didehydro-4,5-epoxymorphinan-2-yl)-17-methyl-7,8-didehydro-4,5-epoxymorphinan-3,6-diol, 7,7',8,8'-Tetradehydro-4,5?:4',5'?-diepoxy-17,17'-dimethyl-2,2'-bimorphinanyl-3,3',6?,6'?-tetrol (Pseudomorphine, 2,2'-Bismorphine), 7,7',8,8'-tetradehydro-4,5alpha:4',5'alpha-diepoxy-17,17'-dimethyl-2,2'-bimorphinanyl-3,3',6alpha,6'alpha-tetrol, 7,7',8,8'-Tetradehydro-4,5alpha:4',5'alpha-diepoxy-17,17'-dimethyl-2,2'-bimorphinanyl-3,3',6alpha,6'alpha-tetrol (Pseudomorphine, 2,2'-Bismorphine), 7,7',8,8'-Tetradehydro-4,5alpha:4',5'alpha-diepoxy-17,17'-dimethyl-2,2'-bimorphinanyl-3,3',6alpha,6'alpha-tetrol (Pseudomorphine, 2,2'-Bismorphine) |
|---|---|
| Topological Polar Surface Area | 106.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (4R,4aR,7S,7aR,12bS)-10-[(4R,4aR,7S,7aR,12bS)-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 |
| Xlogp | 2.8 |
| Molecular Formula | C34H36N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FOJYFDFNGPRXDR-SQILNHJXSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -3.631 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.739 |
| Compound Name | Pseudomorphine |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.268882571428574 |
| 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/t19-,20-,21+,22+,23-,24-,31-,32-,33-,34-/m0/s1 |
| Smiles | CN1CC[C@]23[C@@H]4[C@H]1CC5=CC(=C(C(=C52)O[C@H]3[C@H](C=C4)O)O)C6=C(C7=C8C(=C6)C[C@@H]9[C@H]1[C@]8(CCN9C)[C@@H](O7)[C@H](C=C1)O)O |
| Nring | 10.0 |
| 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