(7R,13aS)-3,9,10-trimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2-ol
PubChem CID: 5319782
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| Topological Polar Surface Area | 47.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 502.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (7R,13aS)-3,9,10-trimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C21H26NO4+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | SXSWKAREZLTMEN-HTAPYJJXSA-O |
| Fcsp3 | 0.4285714285714285 |
| Logs | -0.795 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.316 |
| Compound Name | (7R,13aS)-3,9,10-trimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.186 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 356.186 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.039378861538462 |
| Inchi | InChI=1S/C21H25NO4/c1-22-8-7-14-10-20(25-3)18(23)11-15(14)17(22)9-13-5-6-19(24-2)21(26-4)16(13)12-22/h5-6,10-11,17H,7-9,12H2,1-4H3/p+1/t17-,22+/m0/s1 |
| Smiles | C[N@+]12CCC3=CC(=C(C=C3[C@@H]1CC4=C(C2)C(=C(C=C4)OC)OC)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Elaeagnus Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tinospora Hainanensis (Plant) Rel Props:Source_db:cmaup_ingredients