methyl (1R,2R)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
PubChem CID: 15559458
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| Compound Synonyms | SCHEMBL14713081 |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 705.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (1R,2R)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C22H20O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | INYMGFOOIHFPOO-HTAPYJJXSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -3.41 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.067 |
| Compound Name | methyl (1R,2R)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.654955896551724 |
| Inchi | InChI=1S/C22H20O7/c1-3-22(28)8-7-10-12(17(22)21(27)29-2)9-13-16(19(10)25)20(26)15-11(18(13)24)5-4-6-14(15)23/h4-6,9,17,23,25,28H,3,7-8H2,1-2H3/t17-,22+/m0/s1 |
| Smiles | CC[C@]1(CCC2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O |
| Nring | 4.0 |
| 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