(13aR)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,11-diol
PubChem CID: 7037181
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| Topological Polar Surface Area | 62.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 447.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (13aR)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,11-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C19H21NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BWUQAWCUJMATJS-OAHLLOKOSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -1.659 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.029 |
| Compound Name | (13aR)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,11-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 327.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 327.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 327.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.739456 |
| Inchi | InChI=1S/C19H21NO4/c1-23-18-7-11-3-4-20-10-13-8-19(24-2)16(21)6-12(13)5-15(20)14(11)9-17(18)22/h6-9,15,21-22H,3-5,10H2,1-2H3/t15-/m1/s1 |
| Smiles | COC1=C(C=C2[C@H]3CC4=CC(=C(C=C4CN3CCC2=C1)OC)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Incisa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients