(13R)-2,3,9,10-tetramethoxy-13-methyl-8H-isoquinolino[3,2-a]isoquinolin-7-ium-13-ol
PubChem CID: 156019662
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| Compound Synonyms | CHEMBL4646051, BDBM50538077 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 625.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (13R)-2,3,9,10-tetramethoxy-13-methyl-8H-isoquinolino[3,2-a]isoquinolin-7-ium-13-ol, 2,2,2-trifluoroacetate |
| Prediction Hob | 1.0 |
| Target Id | NPT203 |
| Molecular Formula | C24H24F3NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VWQAAJKQNJEIPW-VZYDHVRKSA-M |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.851 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.612 |
| Compound Name | (13R)-2,3,9,10-tetramethoxy-13-methyl-8H-isoquinolino[3,2-a]isoquinolin-7-ium-13-ol, 2,2,2-trifluoroacetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 495.15 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 495.15 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 495.4 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.830675714285715 |
| Inchi | InChI=1S/C22H24NO5.C2HF3O2/c1-22(24)16-6-7-17(25-2)20(28-5)15(16)12-23-9-8-13-10-18(26-3)19(27-4)11-14(13)21(22)23, 3-2(4,5)1(6)7/h6-11,24H,12H2,1-5H3, (H,6,7)/q+1, /p-1/t22-, /m1./s1 |
| Smiles | C[C@]1(C2=C(C[N+]3=C1C4=CC(=C(C=C4C=C3)OC)OC)C(=C(C=C2)OC)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 Corydalis Yanhusuo (Plant) Rel Props:Source_db:cmaup_ingredients