(8S)-2,3,9,10-tetramethoxy-8-(trichloromethyl)-6,8-dihydro-5H-isoquinolino[2,1-b]isoquinoline
PubChem CID: 163070972
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| Topological Polar Surface Area | 40.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 642.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (8S)-2,3,9,10-tetramethoxy-8-(trichloromethyl)-6,8-dihydro-5H-isoquinolino[2,1-b]isoquinoline |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 5.6 |
| Is Pains | False |
| Molecular Formula | C22H22Cl3NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FHXWFRSCCGCKAD-NRFANRHFSA-N |
| Fcsp3 | 0.3636363636363636 |
| Rotatable Bond Count | 4.0 |
| Compound Name | (8S)-2,3,9,10-tetramethoxy-8-(trichloromethyl)-6,8-dihydro-5H-isoquinolino[2,1-b]isoquinoline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 469.061 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 469.061 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 470.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.227636 |
| Inchi | InChI=1S/C22H22Cl3NO4/c1-27-16-6-5-13-9-15-14-11-18(29-3)17(28-2)10-12(14)7-8-26(15)21(22(23,24)25)19(13)20(16)30-4/h5-6,9-11,21H,7-8H2,1-4H3/t21-/m0/s1 |
| Smiles | COC1=C(C2=C(C=C1)C=C3C4=CC(=C(C=C4CCN3[C@@H]2C(Cl)(Cl)Cl)OC)OC)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Incisa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Berberis Oblonga (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Chrysanthemum Myconis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ligularia Nelumbifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Plectranthus Ernstii (Plant) Rel Props:Source_db:cmaup_ingredients