(6aS)-1,2,3,9,10-pentamethoxy-6-methyl-8-[4-[[(1S)-5,6,7-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
PubChem CID: 145973816
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| Compound Synonyms | CHEMBL4175905 |
|---|---|
| Topological Polar Surface Area | 89.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6aS)-1,2,3,9,10-pentamethoxy-6-methyl-8-[4-[[(1S)-5,6,7-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C42H50N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NJOQDRJBXODHAR-CONSDPRKSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -4.095 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.649 |
| Compound Name | (6aS)-1,2,3,9,10-pentamethoxy-6-methyl-8-[4-[[(1S)-5,6,7-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 726.352 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 726.352 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 726.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.079169739622643 |
| Inchi | InChI=1S/C42H50N2O9/c1-43-17-15-25-27(21-32(45-3)39(49-7)36(25)47-5)30(43)19-23-11-13-24(14-12-23)53-38-29-20-31-34-26(16-18-44(31)2)37(48-6)42(52-10)41(51-9)35(34)28(29)22-33(46-4)40(38)50-8/h11-14,21-22,30-31H,15-20H2,1-10H3/t30-,31-/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(=C7CCN6C)OC)OC)OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Cultratum (Plant) Rel Props:Source_db:cmaup_ingredients