(6aS)-1,2,3,9,10-pentamethoxy-6-methyl-8-[4-[[(1S,2R)-5,6,7-trimethoxy-2-methyl-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]phenoxy]-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
PubChem CID: 145958969
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| Compound Synonyms | CHEMBL4162558 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (6aS)-1,2,3,9,10-pentamethoxy-6-methyl-8-[4-[[(1S,2R)-5,6,7-trimethoxy-2-methyl-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]phenoxy]-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C42H50N2O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RWMIQCXURDOSFP-OCSJXIBWSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -4.392 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.913 |
| Compound Name | (6aS)-1,2,3,9,10-pentamethoxy-6-methyl-8-[4-[[(1S,2R)-5,6,7-trimethoxy-2-methyl-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]phenoxy]-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 742.347 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 742.347 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 742.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.8193580888888885 |
| Inchi | InChI=1S/C42H50N2O10/c1-43-17-15-26-34-30(43)20-29-28(35(34)41(52-9)42(53-10)37(26)49-6)22-33(47-4)40(51-8)38(29)54-24-13-11-23(12-14-24)19-31-27-21-32(46-3)39(50-7)36(48-5)25(27)16-18-44(31,2)45/h11-14,21-22,30-31H,15-20H2,1-10H3/t30-,31-,44+/m0/s1 |
| Smiles | CN1CCC2=C3[C@@H]1CC4=C(C(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC)OC5=CC=C(C=C5)C[C@H]6C7=CC(=C(C(=C7CC[N@@+]6(C)[O-])OC)OC)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Cultratum (Plant) Rel Props:Source_db:cmaup_ingredients