[(3S,3aR,4S,7R,8R,9S,9aS,9bS)-4,7,9-trihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate
PubChem CID: 102533402
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 612.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3S,3aR,4S,7R,8R,9S,9aS,9bS)-4,7,9-trihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | -1.0 |
| Molecular Formula | C17H24O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DPUKTTDVKVUSCJ-GAMGDRKUSA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -1.967 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.558 |
| Compound Name | [(3S,3aR,4S,7R,8R,9S,9aS,9bS)-4,7,9-trihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 340.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 340.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1631064000000002 |
| Inchi | InChI=1S/C17H24O7/c1-6-5-9(19)11-7(2)16(21)24-14(11)12-10(6)13(20)15(17(12,4)22)23-8(3)18/h7,9,11-15,19-20,22H,5H2,1-4H3/t7-,9-,11+,12-,13+,14-,15+,17-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)[C@]([C@@H]([C@@H]3O)OC(=O)C)(C)O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Rutifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ethulia Conyzoides (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Potamogeton Malaianus (Plant) Rel Props:Source_db:cmaup_ingredients