methyl (3aS,4S,5S,5aR,9aS,9bR)-5-acetyloxy-4-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-9-methyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-5a-carboxylate
PubChem CID: 122178693
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| Compound Synonyms | CHEMBL3581239 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 978.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (3aS,4S,5S,5aR,9aS,9bR)-5-acetyloxy-4-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-9-methyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-5a-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C23H26O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MJPMGKKVXFTUTF-PAJLOVDVSA-N |
| Fcsp3 | 0.5652173913043478 |
| Logs | -3.534 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.184 |
| Compound Name | methyl (3aS,4S,5S,5aR,9aS,9bR)-5-acetyloxy-4-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-9-methyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-5a-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 446.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.158 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 446.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1855024000000016 |
| Inchi | InChI=1S/C23H26O9/c1-10-8-7-9-23(21(27)28-6)15(10)16-14(11(2)19(25)30-16)17(18(23)29-13(4)24)31-20(26)22(5)12(3)32-22/h7-9,12,14-18H,2H2,1,3-6H3/t12-,14-,15+,16-,17-,18+,22-,23+/m0/s1 |
| Smiles | C[C@H]1[C@@](O1)(C)C(=O)O[C@H]2[C@@H]3[C@@H]([C@H]4C(=CC=C[C@@]4([C@@H]2OC(=O)C)C(=O)OC)C)OC(=O)C3=C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melampodium Argophyllum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Melampodium Heterophyllum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Melampodium Leucanthum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all