(6aR)-8-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-3,9-diol
PubChem CID: 49799719
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| Compound Synonyms | CHEMBL1171065 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6aR)-8-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-3,9-diol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Is Pains | False |
| Molecular Formula | C39H44N2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MNKMMHRKOKPHFM-URLMMPGGSA-N |
| Fcsp3 | 0.3846153846153846 |
| Rotatable Bond Count | 9.0 |
| Compound Name | (6aR)-8-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-3,9-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 668.31 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 668.31 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 668.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.547528379591835 |
| Inchi | InChI=1S/C39H44N2O8/c1-40-14-12-22-17-30(44-3)31(45-4)19-25(22)28(40)16-21-8-10-23(11-9-21)49-37-27-18-29-33-24(13-15-41(29)2)35(42)39(48-7)38(47-6)34(33)26(27)20-32(46-5)36(37)43/h8-11,17,19-20,28-29,42-43H,12-16,18H2,1-7H3/t28-,29+/m0/s1 |
| Smiles | CN1CCC2=C3[C@H]1CC4=C(C(=C(C=C4C3=C(C(=C2O)OC)OC)OC)O)OC5=CC=C(C=C5)C[C@H]6C7=CC(=C(C=C7CCN6C)OC)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Faberi (Plant) Rel Props:Source_db:cmaup_ingredients