[(1R,3S,5S,7E,9S,12R,13R)-9-hydroxy-5,9,13-trimethyl-16-methylidene-15-oxo-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-en-12-yl] acetate
PubChem CID: 44518136
Connections displayed (default: 10).
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| Topological Polar Surface Area | 85.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 699.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,3S,5S,7E,9S,12R,13R)-9-hydroxy-5,9,13-trimethyl-16-methylidene-15-oxo-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-en-12-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C22H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SXSOYTHMKCYVOO-KNDSDOTKSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -3.567 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.88 |
| Compound Name | [(1R,3S,5S,7E,9S,12R,13R)-9-hydroxy-5,9,13-trimethyl-16-methylidene-15-oxo-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-en-12-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 392.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 392.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.8487504000000015 |
| Inchi | InChI=1S/C22H32O6/c1-14-16-7-12-22(5,28-19(14)24)17(26-15(2)23)8-11-20(3,25)9-6-10-21(4)18(13-16)27-21/h6,9,16-18,25H,1,7-8,10-13H2,2-5H3/b9-6+/t16-,17-,18+,20-,21+,22-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1CC[C@](/C=C/C[C@]2([C@@H](O2)C[C@H]3CC[C@]1(OC(=O)C3=C)C)C)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Erythrina Americana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Podocarpus Nubigenus (Plant) Rel Props:Source_db:cmaup_ingredients