(1S)-1-[[4-[[(6aS)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-8-yl]oxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-5-ol
PubChem CID: 145955028
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| Compound Synonyms | CHEMBL4168043 |
|---|---|
| Topological Polar Surface Area | 91.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S)-1-[[4-[[(6aS)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-8-yl]oxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-5-ol |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C40H46N2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VCRLGKFZRSQYTN-KYJUHHDHSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.996 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.655 |
| Compound Name | (1S)-1-[[4-[[(6aS)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-8-yl]oxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-5-ol |
| 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/c1-41-16-14-25-26(20-32(45-4)39(48-7)36(25)43)29(41)17-22-9-11-24(12-10-22)50-37-28-19-30-34-23(13-15-42(30)2)18-31(44-3)38(47-6)35(34)27(28)21-33(46-5)40(37)49-8/h9-12,18,20-21,29-30,43H,13-17,19H2,1-8H3/t29-,30-/m0/s1 |
| Smiles | CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C(C(=C(C=C43)OC)OC)OC5=CC=C(C=C5)C[C@H]6C7=CC(=C(C(=C7CCN6C)O)OC)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