(+)-Pennsylvanine
PubChem CID: 308336
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| Compound Synonyms | (+)-Pennsylvanine, 53466-31-2, DTXSID50308806, 5-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxy-4-[(1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl)oxy]phenol, 5-((6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl)-2-methoxy-4-((1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinolin-9-yl)oxy)phenol, NSC209760, DTXCID20259932, NSC-209760 |
|---|---|
| Topological Polar Surface Area | 91.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxy-4-[(1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl)oxy]phenol |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C40H46N2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UJDHNXMYMWDWQG-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Logs | -6.53 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.44 |
| Compound Name | (+)-Pennsylvanine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 682.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 682.325 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 682.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.7691468000000015 |
| Inchi | InChI=1S/C40H46N2O8/c1-41-11-9-22-16-33(45-4)34(46-5)19-26(22)28(41)14-25-15-30(43)32(44-3)21-31(25)50-36-18-24-13-29-38-23(10-12-42(29)2)17-37(48-7)40(49-8)39(38)27(24)20-35(36)47-6/h15-21,28-29,43H,9-14H2,1-8H3 |
| Smiles | CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5CC6C7=CC(=C(C=C7CCN6C)OC)OC)O)OC)OC)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Revolutum (Plant) Rel Props:Source_db:cmaup_ingredients