Vernolepin Acetate
PubChem CID: 44444901
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| Compound Synonyms | vernolepin acetate, ((3aR,4S,5aR,9aR,9bR)-5a-ethenyl-3,9-dimethylidene-2,8-dioxo-3a,4,5,6,9a,9b-hexahydrofuro(2,3-f)isochromen-4-yl) acetate, [(3aR,4S,5aR,9aR,9bR)-5a-ethenyl-3,9-dimethylidene-2,8-dioxo-3a,4,5,6,9a,9b-hexahydrofuro[2,3-f]isochromen-4-yl] acetate, CHEMBL430207 |
|---|---|
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 647.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3aR,4S,5aR,9aR,9bR)-5a-ethenyl-3,9-dimethylidene-2,8-dioxo-3a,4,5,6,9a,9b-hexahydrofuro[2,3-f]isochromen-4-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C17H18O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZYKHFUSRXBMQQA-GMIGGYDBSA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -2.868 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.068 |
| Compound Name | Vernolepin Acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 318.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9936150000000006 |
| Inchi | InChI=1S/C17H18O6/c1-5-17-6-11(22-10(4)18)12-8(2)16(20)23-14(12)13(17)9(3)15(19)21-7-17/h5,11-14H,1-3,6-7H2,4H3/t11-,12+,13+,14-,17+/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@]2(COC(=O)C(=C)[C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)C=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asteraceae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all