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-6,8-dihydro-5H-isoquinolino[2,1-b]isoquinoline
PubChem CID: 145958002
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| Compound Synonyms | CHEMBL4162731 |
|---|---|
| Topological Polar Surface Area | 89.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| 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-6,8-dihydro-5H-isoquinolino[2,1-b]isoquinoline |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C42H46N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IWCQRDJKVHCWPQ-PMERELPUSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -6.34 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.976 |
| 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-6,8-dihydro-5H-isoquinolino[2,1-b]isoquinoline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 722.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 722.32 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 722.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.186171339622641 |
| Inchi | InChI=1S/C42H46N2O9/c1-43-12-11-25-36-30(43)14-23-16-34(33(47-4)20-27(23)37(36)41(51-8)42(52-9)38(25)49-6)53-39-28-18-29-26-19-32(46-3)31(45-2)15-22(26)10-13-44(29)21-24(28)17-35(48-5)40(39)50-7/h15-20,30H,10-14,21H2,1-9H3/t30-/m0/s1 |
| Smiles | CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=C6C=C7C8=CC(=C(C=C8CCN7CC6=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