Isocorydine N-oxide
PubChem CID: 71587071
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| Compound Synonyms | Isocorydine N-oxide, UNII-45U4MW62MJ, 25405-80-5, 45U4MW62MJ, (+)-ISOCORYDINE N-OXIDE, DTXSID30180066, ISOCORYDINE N-OXIDE, (+)-, (6aS)-1,2,10-trimethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-11-ol, 4H-DIBENZO(DE,G)QUINOLIN-11-OL, 5,6,6A,7-TETRAHYDRO-1,2,10-TRIMETHOXY-6-METHYL-, 6-OXIDE, (6AS)-, DTXCID40102557, Q27258862, 6Aalpha-APORPHIN-11-OL, 1,2,10-TRIMETHOXY-, 6-OXIDE, 6A.ALPHA.-APORPHIN-11-OL, 1,2,10-TRIMETHOXY-, 6-OXIDE |
|---|---|
| Topological Polar Surface Area | 66.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 518.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6aS)-1,2,10-trimethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-11-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C20H23NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AGIAQPIYGHUVMY-JRTLGTJJSA-N |
| Fcsp3 | 0.4 |
| Logs | -0.415 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.322 |
| Compound Name | Isocorydine N-oxide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 357.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 357.158 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 357.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.768155661538463 |
| Inchi | InChI=1S/C20H23NO5/c1-21(23)8-7-12-10-15(25-3)20(26-4)18-16(12)13(21)9-11-5-6-14(24-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-,21?/m0/s1 |
| Smiles | C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC)OC)[O-] |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all