(1S,2S)-1-[[4-[[(6aS)-1,2,3,9,10-pentamethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-8-yl]oxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-5-ol
PubChem CID: 145958849
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| Compound Synonyms | CHEMBL4159356 |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,2S)-1-[[4-[[(6aS)-1,2,3,9,10-pentamethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-8-yl]oxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-5-ol |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C41H48N2O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HFQOJUUHEQMBOG-GJVHOORPSA-N |
| Fcsp3 | 0.4146341463414634 |
| Logs | -2.069 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.675 |
| Compound Name | (1S,2S)-1-[[4-[[(6aS)-1,2,3,9,10-pentamethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-8-yl]oxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-5-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 728.331 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 728.331 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 728.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.602996139622642 |
| Inchi | InChI=1S/C41H48N2O10/c1-42-16-14-25-33-29(42)19-28-27(34(33)40(51-8)41(52-9)36(25)48-5)21-32(47-4)39(50-7)37(28)53-23-12-10-22(11-13-23)18-30-26-20-31(46-3)38(49-6)35(44)24(26)15-17-43(30,2)45/h10-13,20-21,29-30,44H,14-19H2,1-9H3/t29-,30-,43-/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(=C7CC[N@+]6(C)[O-])O)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