(6R,6aR)-2,10-dimethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,9-diol
PubChem CID: 101140028
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| Topological Polar Surface Area | 77.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 504.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6R,6aR)-2,10-dimethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,9-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C19H21NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MMMBWFLXCHRYGD-ZUOKHONESA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -4.332 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.75 |
| Compound Name | (6R,6aR)-2,10-dimethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,9-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 343.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 343.142 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 343.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5529498000000004 |
| Inchi | InChI=1S/C19H21NO5/c1-20(23)5-4-10-8-16(25-3)19(22)18-12-9-15(24-2)14(21)7-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-,20-/m1/s1 |
| Smiles | C[N@+]1(CCC2=CC(=C(C3=C2[C@H]1CC4=CC(=C(C=C43)OC)O)O)OC)[O-] |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cryptocarya Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients