Heptemerone G
PubChem CID: 11222082
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| Compound Synonyms | Heptemerone G, [(3R,3aR,5aR,8S)-9-formyl-3a,5a-dimethyl-1-oxo-3-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-benzo[f]azulen-8-yl] acetate, ((3R,3aR,5aR,8S)-9-formyl-3a,5a-dimethyl-1-oxo-3-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-benzo(f)azulen-8-yl) acetate, CHEBI:207539, [(3R,3aR,5aR,8S)-9-ormyl-3a,5a-dimethyl-1-oxo-3-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-benzo[]azulen-8-yl] acetate |
|---|---|
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 714.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3R,3aR,5aR,8S)-9-formyl-3a,5a-dimethyl-1-oxo-3-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-benzo[f]azulen-8-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C22H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ARPMJUSHFPKJRY-YPVJZLTNSA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -4.611 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.817 |
| Compound Name | Heptemerone G |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 358.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1043636 |
| Inchi | InChI=1S/C22H30O4/c1-13(2)16-11-19(25)18-10-17-15(12-23)20(26-14(3)24)6-7-21(17,4)8-9-22(16,18)5/h10,12-13,16,20H,6-9,11H2,1-5H3/t16-,20+,21+,22-/m1/s1 |
| Smiles | CC(C)[C@H]1CC(=O)C2=CC3=C([C@H](CC[C@]3(CC[C@]12C)C)OC(=O)C)C=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ulmus Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients