(5alpha,6beta)-7,8-Didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol
PubChem CID: 5324287
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| Compound Synonyms | 143-70-4, alpha-Isomorphine, Isomorphine, EINECS 205-607-6, (5alpha,6beta)-7,8-Didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol, SCHEMBL5674635, DTXSID801318165, Morphinan-3,6-beta-diol, 7,8-didehydro-4,5-alpha-epoxy-17-methyl-, NS00079250 |
|---|---|
| Topological Polar Surface Area | 52.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 494.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4R,4aR,7R,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C17H19NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BQJCRHHNABKAKU-NOSXKOESSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -2.632 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.693 |
| Compound Name | (5alpha,6beta)-7,8-Didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 285.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 285.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 285.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2993551714285707 |
| Inchi | InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13+,16-,17-/m0/s1 |
| Smiles | CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)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