Isocodeine
PubChem CID: 5324288
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| Compound Synonyms | Isocodeine, 509-64-8, alpha-Isocodeine, XWN5Y2Y8ZQ, 6-Isocodeine, EINECS 208-101-3, NSC 76434, .ALPHA.-ISOCODEINE, DTXSID10858973, (5alpha,6beta)-7,8-Didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-ol, NSC-76434, Morphinan-6-beta-ol, 7,8-didehydro-4,5-alpha-epoxy-3-methoxy-17-methyl-, Ardinex, Morphinan-6.beta.-ol, 7,8-didehydro-4,5.alpha.-epoxy-3-methoxy-17-methyl-, (5.alpha.,6.beta.)-7,8-Didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-ol, Morphinan-6-ol, 7,8-didehydro-4,5-epoxy-3-methoxy-17-methyl-, (5alpha,6beta)-, (4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol, Isocodein, Iso-Codeine, (4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro(3,2-e)isoquinolin-7-ol, UNII-XWN5Y2Y8ZQ, Morphinan-6-ol, 7,8-didehydro-4,5-epoxy-3-methoxy-17-methyl-, (5.alpha.,6.beta.)-, DTXCID101474455, Isocodeine 0.1 mg/ml in Methanol, FI161208, NS00080708, Q6085506, Morphinan-6beta-ol, 7,8-didehydro-4,5alpha-epoxy-3-methoxy-17-methyl-, Morphinan-6-ol, 7,8-didehydro-4,5-epoxy-3-methoxy-17-methyl-, (5alpha,6beta)-(9CI), 208-101-3 |
|---|---|
| Topological Polar Surface Area | 41.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 509.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C18H21NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OROGSEYTTFOCAN-KEMUOJQUSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -2.307 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.894 |
| Compound Name | Isocodeine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 299.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 299.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 299.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.550112181818182 |
| Inchi | InChI=1S/C18H21NO3/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/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13+,17-,18-/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)O |
| 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 Chrozophora Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients