9-[4,5-dimethoxy-2-[(5,6,7-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
PubChem CID: 9831996
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| Compound Synonyms | QEA45209 |
|---|---|
| Topological Polar Surface Area | 98.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-[4,5-dimethoxy-2-[(5,6,7-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C43H52N2O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NMCGVMFQTRAOOV-UHFFFAOYSA-N |
| Fcsp3 | 0.4418604651162791 |
| Logs | -3.495 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.792 |
| Compound Name | 9-[4,5-dimethoxy-2-[(5,6,7-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 756.362 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 756.362 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 756.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.168245690909092 |
| Inchi | InChI=1S/C43H52N2O10/c1-44-14-12-25-28(21-36(49-6)41(52-9)39(25)50-7)29(44)17-24-19-32(46-3)34(48-5)22-31(24)55-35-18-23-16-30-37-26(13-15-45(30)2)40(51-8)43(54-11)42(53-10)38(37)27(23)20-33(35)47-4/h18-22,29-30H,12-17H2,1-11H3 |
| Smiles | CN1CCC2=C3C1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=CC(=C(C=C5CC6C7=CC(=C(C(=C7CCN6C)OC)OC)OC)OC)OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curculigo Orchioides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Thalictrum Foetidum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Thalictrum Omeiense (Plant) Rel Props:Source_db:cmaup_ingredients