(3R,3aR,3a1R,4R,7S,8aR)-3,3a,6-Trihydroxy-3a1-(hydroxymethyl)-4,7-dimethyl-7-((R)-3-methyl-5-oxo-2,5-dihydrofuran-2-yl)-3a,3a1,4,7,8,8a-hexahydro-2H-cyclopenta[ij]isochromene-2,5(3H)-dione
PubChem CID: 118708391
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| Compound Synonyms | (3R,3aR,3a1R,4R,7S,8aR)-3,3a,6-Trihydroxy-3a1-(hydroxymethyl)-4,7-dimethyl-7-((R)-3-methyl-5-oxo-2,5-dihydrofuran-2-yl)-3a,3a1,4,7,8,8a-hexahydro-2H-cyclopenta[ij]isochromene-2,5(3H)-dione, 1622387-56-7, CHEMBL3317738 |
|---|---|
| Topological Polar Surface Area | 151.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 873.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,4R,7R,8R,9R,12R)-7,8,11-trihydroxy-12-(hydroxymethyl)-2,9-dimethyl-2-[(2R)-3-methyl-5-oxo-2H-furan-2-yl]-5-oxatricyclo[6.3.1.04,12]dodec-1(11)-ene-6,10-dione |
| Prediction Hob | 1.0 |
| Xlogp | -0.8 |
| Molecular Formula | C19H22O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KFTXUZYEPRMYJV-RVEHVBRISA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -3.084 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.026 |
| Compound Name | (3R,3aR,3a1R,4R,7S,8aR)-3,3a,6-Trihydroxy-3a1-(hydroxymethyl)-4,7-dimethyl-7-((R)-3-methyl-5-oxo-2,5-dihydrofuran-2-yl)-3a,3a1,4,7,8,8a-hexahydro-2H-cyclopenta[ij]isochromene-2,5(3H)-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 394.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6302312000000008 |
| Inchi | InChI=1S/C19H22O9/c1-7-4-10(21)28-15(7)17(3)5-9-18(6-20)13(17)12(23)11(22)8(2)19(18,26)14(24)16(25)27-9/h4,8-9,14-15,20,23-24,26H,5-6H2,1-3H3/t8-,9+,14-,15+,17-,18+,19-/m0/s1 |
| Smiles | C[C@H]1C(=O)C(=C2[C@@](C[C@@H]3[C@]2([C@]1([C@H](C(=O)O3)O)O)CO)(C)[C@H]4C(=CC(=O)O4)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eurycoma Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients