ethyl (1S)-7,8,9-trihydroxy-4-(4-methoxy-4-oxobutyl)-3,5-dioxo-1,2-dihydrocyclopenta[c]isoquinoline-1-carboxylate
PubChem CID: 156017676
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| Compound Synonyms | CHEMBL4644698 |
|---|---|
| Topological Polar Surface Area | 151.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 776.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | ethyl (1S)-7,8,9-trihydroxy-4-(4-methoxy-4-oxobutyl)-3,5-dioxo-1,2-dihydrocyclopenta[c]isoquinoline-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C20H21NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JRPLJMZJJCVEIM-JTQLQIEISA-N |
| Fcsp3 | 0.4 |
| Logs | -4.139 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.887 |
| Compound Name | ethyl (1S)-7,8,9-trihydroxy-4-(4-methoxy-4-oxobutyl)-3,5-dioxo-1,2-dihydrocyclopenta[c]isoquinoline-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 419.122 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 419.122 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 419.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.305459866666668 |
| Inchi | InChI=1S/C20H21NO9/c1-3-30-20(28)10-8-11(22)16-14(10)15-9(7-12(23)17(25)18(15)26)19(27)21(16)6-4-5-13(24)29-2/h7,10,23,25-26H,3-6,8H2,1-2H3/t10-/m0/s1 |
| Smiles | CCOC(=O)[C@H]1CC(=O)C2=C1C3=C(C(=C(C=C3C(=O)N2CCCC(=O)OC)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients