[(1S,2R,4S,6R,8R,9R,11R)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradecan-2-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 163188828
Connections displayed (default: 10).
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| Topological Polar Surface Area | 85.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 653.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2R,4S,6R,8R,9R,11R)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradecan-2-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C20H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BHVWUHGFYATMKC-YZLQKGFYSA-N |
| Fcsp3 | 0.7 |
| Logs | -2.339 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.259 |
| Compound Name | [(1S,2R,4S,6R,8R,9R,11R)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradecan-2-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 364.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 364.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.621415600000001 |
| Inchi | InChI=1S/C20H28O6/c1-6-10(2)18(22)25-15-9-20(5)16(26-20)8-13(21)11(3)7-14-17(15)12(4)19(23)24-14/h6,11,13-17,21H,4,7-9H2,1-3,5H3/b10-6-/t11-,13-,14-,15-,16-,17+,20+/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1C[C@]2([C@H](O2)C[C@H]([C@@H](C[C@@H]3[C@@H]1C(=C)C(=O)O3)C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Falcatus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Iris Halophila (Plant) Rel Props:Source_db:cmaup_ingredients