[(1R,2S,6R,7S,11S,13R)-11-hydroxy-13-methoxy-13-methyl-5,9-dimethylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradecan-7-yl] 2-methylprop-2-enoate
PubChem CID: 162872726
Connections displayed (default: 10).
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| Topological Polar Surface Area | 91.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 726.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2S,6R,7S,11S,13R)-11-hydroxy-13-methoxy-13-methyl-5,9-dimethylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradecan-7-yl] 2-methylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C20H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OSDPTYFEGRMKHP-FSLKQHLSSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.325 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.733 |
| Compound Name | [(1R,2S,6R,7S,11S,13R)-11-hydroxy-13-methoxy-13-methyl-5,9-dimethylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradecan-7-yl] 2-methylprop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 378.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 378.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.018410200000001 |
| Inchi | InChI=1S/C20H26O7/c1-10(2)17(21)25-13-7-11(3)8-20(23)9-19(5,24-6)16(27-20)15-14(13)12(4)18(22)26-15/h13-16,23H,1,3-4,7-9H2,2,5-6H3/t13-,14+,15-,16+,19+,20-/m0/s1 |
| Smiles | CC(=C)C(=O)O[C@H]1CC(=C)C[C@]2(C[C@@]([C@H](O2)[C@@H]3[C@@H]1C(=C)C(=O)O3)(C)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 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