[(1R,3R,7S,8S,9S,11S)-11-(2,3-dioxobutyl)-1-methyl-6-methylidene-5-oxo-4,10,12-trioxatricyclo[7.2.1.03,7]dodecan-8-yl] 3-methylbutanoate
PubChem CID: 76332514
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| Compound Synonyms | CHEMBL3120629 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 726.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,3R,7S,8S,9S,11S)-11-(2,3-dioxobutyl)-1-methyl-6-methylidene-5-oxo-4,10,12-trioxatricyclo[7.2.1.03,7]dodecan-8-yl] 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C20H26O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ICLCTPDGJKBXTD-XQLQTXKUSA-N |
| Fcsp3 | 0.7 |
| Logs | -3.825 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.322 |
| Compound Name | [(1R,3R,7S,8S,9S,11S)-11-(2,3-dioxobutyl)-1-methyl-6-methylidene-5-oxo-4,10,12-trioxatricyclo[7.2.1.03,7]dodecan-8-yl] 3-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 394.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 394.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5920040000000006 |
| Inchi | InChI=1S/C20H26O8/c1-9(2)6-15(23)27-17-16-10(3)18(24)25-13(16)8-20(5)14(26-19(17)28-20)7-12(22)11(4)21/h9,13-14,16-17,19H,3,6-8H2,1-2,4-5H3/t13-,14+,16+,17+,19+,20-/m1/s1 |
| Smiles | CC(C)CC(=O)O[C@H]1[C@@H]2[C@@H](C[C@@]3([C@@H](O[C@H]1O3)CC(=O)C(=O)C)C)OC(=O)C2=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Neurolaena Lobata (Plant) Rel Props:Source_db:cmaup_ingredients