9-Oxo-9H-xanthene-1,3,6,7-tetrayl tetraacetate
PubChem CID: 44584697
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| Compound Synonyms | 2054-37-7, DTXSID20659574, 9-oxo-9H-xanthene-1,3,6,7-tetrayl tetraacetate, CHEMBL478778, DTXCID80610323 |
|---|---|
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 761.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P12821 |
| Iupac Name | (1,6,7-triacetyloxy-9-oxoxanthen-3-yl) acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C21H16O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TWKVIVQREBQLIB-UHFFFAOYSA-N |
| Fcsp3 | 0.1904761904761904 |
| Logs | -5.341 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.71 |
| Compound Name | 9-Oxo-9H-xanthene-1,3,6,7-tetrayl tetraacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.074 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 428.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.889557348387098 |
| Inchi | InChI=1S/C21H16O10/c1-9(22)27-13-5-18(30-12(4)25)20-19(6-13)31-15-8-17(29-11(3)24)16(28-10(2)23)7-14(15)21(20)26/h5-8H,1-4H3 |
| Smiles | CC(=O)OC1=CC2=C(C(=C1)OC(=O)C)C(=O)C3=CC(=C(C=C3O2)OC(=O)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterospermum Lanceolatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all