[(1R,2S,6R,7S,10S,12R,14S)-10-hydroxy-14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 2-methylbutanoate
PubChem CID: 11164347
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| Compound Synonyms | CHEMBL5205692 |
|---|---|
| Topological Polar Surface Area | 85.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 713.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2S,6R,7S,10S,12R,14S)-10-hydroxy-14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 2-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C20H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YDDMIPQMUZGAHW-FMPMKUPKSA-N |
| Fcsp3 | 0.7 |
| Logs | -3.838 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.631 |
| Compound Name | [(1R,2S,6R,7S,10S,12R,14S)-10-hydroxy-14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 2-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9381164 |
| Inchi | InChI=1S/C20H26O6/c1-6-9(2)17(21)24-12-7-10(3)20(23)8-13-19(5,26-13)16(20)15-14(12)11(4)18(22)25-15/h9,12-16,23H,3-4,6-8H2,1-2,5H3/t9?,12-,13+,14+,15-,16-,19+,20+/m0/s1 |
| Smiles | CCC(C)C(=O)O[C@H]1CC(=C)[C@@]2(C[C@@H]3[C@]([C@@H]2[C@@H]4[C@@H]1C(=C)C(=O)O4)(O3)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Sylvatica (Plant) Rel Props:Source_db:cmaup_ingredients