[(1R,2S,3S,4R)-1,3,4,8-tetrahydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-2-yl] acetate
PubChem CID: 49822140
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| Compound Synonyms | SCHEMBL3785760 |
|---|---|
| Topological Polar Surface Area | 151.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 714.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,2S,3S,4R)-1,3,4,8-tetrahydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | -0.8 |
| Molecular Formula | C18H18O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JDGCLPKEFXLDSC-BDXSIMOUSA-N |
| Fcsp3 | 0.3888888888888889 |
| Logs | -3.425 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.07 |
| Compound Name | [(1R,2S,3S,4R)-1,3,4,8-tetrahydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-2-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.095 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 378.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.667009044444445 |
| Inchi | InChI=1S/C18H18O9/c1-6(19)27-17-15(23)11-12(16(24)18(17,2)25)13(21)8-4-7(26-3)5-9(20)10(8)14(11)22/h4-5,15-17,20,23-25H,1-3H3/t15-,16-,17+,18+/m1/s1 |
| Smiles | CC(=O)O[C@H]1[C@@H](C2=C([C@H]([C@]1(C)O)O)C(=O)C3=C(C2=O)C(=CC(=C3)OC)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Primula Modesta (Plant) Rel Props:Source_db:cmaup_ingredients