(6As)-Laurolitsine
PubChem CID: 16215677
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| Compound Synonyms | (6As)-Laurolitsine, CHEMBL1258057 |
|---|---|
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 517.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6aS)-1,10-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol, 2,2,2-trifluoroacetic acid |
| Prediction Hob | 1.0 |
| Molecular Formula | C20H20F3NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FSIWWGTYIQMPJY-YDALLXLXSA-N |
| Fcsp3 | 0.35 |
| Logs | -1.696 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.388 |
| Compound Name | (6As)-Laurolitsine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 427.124 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 427.124 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 427.4 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.142125 |
| Inchi | InChI=1S/C18H19NO4.C2HF3O2/c1-22-15-8-11-10(7-13(15)20)5-12-16-9(3-4-19-12)6-14(21)18(23-2)17(11)16, 3-2(4,5)1(6)7/h6-8,12,19-21H,3-5H2,1-2H3, (H,6,7)/t12-, /m0./s1 |
| Smiles | COC1=C(C=C2C[C@H]3C4=C(C2=C1)C(=C(C=C4CCN3)O)OC)O.C(=O)(C(F)(F)F)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Neolitsea Dealbata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all