(1S)-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-3,4-dihydro-1H-isoquinolin-5-ol
PubChem CID: 102082248
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| Compound Synonyms | CHEMBL4159168 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S)-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-3,4-dihydro-1H-isoquinolin-5-ol |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C41H48N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FMTSBRIIPOZRKN-KYJUHHDHSA-N |
| Fcsp3 | 0.4146341463414634 |
| Logs | -3.681 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.464 |
| Compound Name | (1S)-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-3,4-dihydro-1H-isoquinolin-5-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 712.336 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 712.336 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 712.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.856746461538462 |
| Inchi | InChI=1S/C41H48N2O9/c1-42-16-14-24-26(20-31(45-3)38(48-6)35(24)44)29(42)18-22-10-12-23(13-11-22)52-37-28-19-30-33-25(15-17-43(30)2)36(47-5)41(51-9)40(50-8)34(33)27(28)21-32(46-4)39(37)49-7/h10-13,20-21,29-30,44H,14-19H2,1-9H3/t29-,30-/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)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