(7S,13aS)-2,3,11-trimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-10-ol
PubChem CID: 49831392
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| Compound Synonyms | CHEMBL1270255 |
|---|---|
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 580.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | O42275 |
| Iupac Name | (7S,13aS)-2,3,11-trimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-10-ol, 2,2,2-trifluoroacetate |
| Prediction Hob | 1.0 |
| Molecular Formula | C23H26F3NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GGUUMFODNVCTCG-ZLLYMXMVSA-N |
| Fcsp3 | 0.4347826086956521 |
| Logs | -0.557 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.314 |
| Compound Name | (7S,13aS)-2,3,11-trimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-10-ol, 2,2,2-trifluoroacetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 469.171 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 469.171 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 469.4 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.72931810909091 |
| Inchi | InChI=1S/C21H25NO4.C2HF3O2/c1-22-6-5-13-9-20(25-3)21(26-4)11-16(13)17(22)7-14-10-19(24-2)18(23)8-15(14)12-22, 3-2(4,5)1(6)7/h8-11,17H,5-7,12H2,1-4H3, (H,6,7)/t17-,22-, /m0./s1 |
| Smiles | C[N@@+]12CCC3=CC(=C(C=C3[C@@H]1CC4=CC(=C(C=C4C2)O)OC)OC)OC.C(=O)(C(F)(F)F)[O-] |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all