methyl (1S,2R,4R,5Z,7E,9S,10S,11R)-9-acetyloxy-10-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-5,7-diene-8-carboxylate
PubChem CID: 73353397
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| Compound Synonyms | CHEMBL2380782, BDBM50433426 |
|---|---|
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 995.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (1S,2R,4R,5Z,7E,9S,10S,11R)-9-acetyloxy-10-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-5,7-diene-8-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C23H26O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OHHDXIRXYVPFMP-OTLBAFLESA-N |
| Fcsp3 | 0.5652173913043478 |
| Logs | -4.128 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.867 |
| Compound Name | methyl (1S,2R,4R,5Z,7E,9S,10S,11R)-9-acetyloxy-10-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-5,7-diene-8-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 462.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.0704962000000022 |
| Inchi | InChI=1S/C23H26O10/c1-10-14-16(31-21(27)23(5)11(2)32-23)15(29-12(3)24)13(20(26)28-6)8-7-9-22(4)18(33-22)17(14)30-19(10)25/h7-9,11,14-18H,1H2,2-6H3/b9-7-,13-8+/t11-,14-,15+,16+,17+,18-,22-,23-/m1/s1 |
| Smiles | C[C@@H]1[C@](O1)(C)C(=O)O[C@H]2[C@@H]3[C@@H]([C@@H]4[C@](O4)(/C=C\C=C(/[C@@H]2OC(=O)C)\C(=O)OC)C)OC(=O)C3=C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melampodium Leucanthum (Plant) Rel Props:Source_db:cmaup_ingredients