Neopinone
PubChem CID: 12313212
Connections displayed (default: 10).
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| Compound Synonyms | Neopinone, 509-66-0, CHEBI:7510, 3-methoxy-17-methyl-8,14-didehydro-4,5alpha-epoxymorphinan-6-one, (4R,7aR,12bS)-9-methoxy-3-methyl-1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one, (5a)-8,14-Didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-oneNeopinon, SCHEMBL19365612, LJVKMVSYTWPNGA-UUWFMWQGSA-N, DTXSID501345741, Q27107516, (1S,5R,13R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0?,??.0?,??.0?,??]octadeca-7,9,11(18),16-tetraen-14-one |
|---|---|
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 559.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4R,7aR,12bS)-9-methoxy-3-methyl-1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C18H19NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LJVKMVSYTWPNGA-UUWFMWQGSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.124 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.997 |
| Compound Name | Neopinone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 297.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 297.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 297.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.865212981818182 |
| Inchi | InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-4,6,12,17H,5,7-9H2,1-2H3/t12-,17+,18+/m1/s1 |
| Smiles | CN1CC[C@]23[C@@H]4C(=O)CC=C2[C@H]1CC5=C3C(=C(C=C5)OC)O4 |
| 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 - 2. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients