12-[[(6aS)-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl]oxy]-2,3,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one
PubChem CID: 145953504
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4169995 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 12-[[(6aS)-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl]oxy]-2,3,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C42H44N2O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SNGJFAQUQZWOND-LJAQVGFWSA-N |
| Fcsp3 | 0.3571428571428571 |
| Logs | -6.854 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.799 |
| Compound Name | 12-[[(6aS)-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl]oxy]-2,3,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 736.3 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 736.3 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 736.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.705775303703705 |
| Inchi | InChI=1S/C42H44N2O10/c1-43-12-11-23-35-29(43)14-22-16-33(32(48-4)19-25(22)36(35)40(52-8)41(53-9)37(23)50-6)54-38-26-17-28-24-18-31(47-3)30(46-2)15-21(24)10-13-44(28)42(45)27(26)20-34(49-5)39(38)51-7/h15-20,29H,10-14H2,1-9H3/t29-/m0/s1 |
| Smiles | CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=C6C=C7C8=CC(=C(C=C8CCN7C(=O)C6=CC(=C5OC)OC)OC)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Cultratum (Plant) Rel Props:Source_db:cmaup_ingredients