Methyl 2-[4,5-dihydroxy-9,10-dioxo-3-(3-oxopentyl)anthracen-2-yl]acetate
PubChem CID: 13489288
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL17866993 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 672.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-[4,5-dihydroxy-9,10-dioxo-3-(3-oxopentyl)anthracen-2-yl]acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C22H20O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DHGYRADQYWIUPR-UHFFFAOYSA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -3.685 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.506 |
| Compound Name | Methyl 2-[4,5-dihydroxy-9,10-dioxo-3-(3-oxopentyl)anthracen-2-yl]acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 396.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 396.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9562558965517254 |
| Inchi | InChI=1S/C22H20O7/c1-3-12(23)7-8-13-11(10-17(25)29-2)9-15-19(21(13)27)22(28)18-14(20(15)26)5-4-6-16(18)24/h4-6,9,24,27H,3,7-8,10H2,1-2H3 |
| Smiles | CCC(=O)CCC1=C(C2=C(C=C1CC(=O)OC)C(=O)C3=C(C2=O)C(=CC=C3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ambrosia Artemisiifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rosa Henryi (Plant) Rel Props:Source_db:cmaup_ingredients