[(1S,2S,6R,7S,11S)-11-hydroxy-5,9,13-trimethylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradecan-7-yl] (E)-2-methylbut-2-enoate
PubChem CID: 163029241
Connections displayed (default: 10).
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| Topological Polar Surface Area | 82.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 733.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,2S,6R,7S,11S)-11-hydroxy-5,9,13-trimethylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradecan-7-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C20H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UCNWFQSIKSARTF-LZIGFEGRSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.152 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.001 |
| Compound Name | [(1S,2S,6R,7S,11S)-11-hydroxy-5,9,13-trimethylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradecan-7-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1428172000000005 |
| Inchi | InChI=1S/C20H24O6/c1-6-11(3)18(21)24-14-7-10(2)8-20(23)9-12(4)16(26-20)17-15(14)13(5)19(22)25-17/h6,14-17,23H,2,4-5,7-9H2,1,3H3/b11-6+/t14-,15+,16-,17-,20-/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1CC(=C)C[C@]2(CC(=C)[C@H](O2)[C@@H]3[C@@H]1C(=C)C(=O)O3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Caprinus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Elephantopus Mollis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Staphylea Bumalda (Plant) Rel Props:Source_db:cmaup_ingredients