(+)-Miliusane Xii/Xiii
PubChem CID: 44406800
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| Compound Synonyms | (+)-miliusane XII/XIII, ((1R,5R,9S)-1-((E)-4-((2R)-3,3-dimethyloxiran-2-yl)-2-methylbut-1-enyl)-3,6-dioxo-2-oxaspiro(4.5)dec-7-en-9-yl) acetate, [(1R,5R,9S)-1-[(E)-4-[(2R)-3,3-dimethyloxiran-2-yl]-2-methylbut-1-enyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate, CHEMBL197594 |
|---|---|
| Topological Polar Surface Area | 82.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 688.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,5R,9S)-1-[(E)-4-[(2R)-3,3-dimethyloxiran-2-yl]-2-methylbut-1-enyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C20H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UXCNIXRKYHKHIF-VLADIYONSA-N |
| Fcsp3 | 0.65 |
| Logs | -4.192 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.037 |
| Compound Name | (+)-Miliusane Xii/Xiii |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.894316400000001 |
| Inchi | InChI=1S/C20H26O6/c1-12(5-8-16-19(3,4)26-16)9-17-20(11-18(23)25-17)10-14(24-13(2)21)6-7-15(20)22/h6-7,9,14,16-17H,5,8,10-11H2,1-4H3/b12-9+/t14-,16-,17-,20+/m1/s1 |
| Smiles | C/C(=C\[C@@H]1[C@@]2(C[C@@H](C=CC2=O)OC(=O)C)CC(=O)O1)/CC[C@@H]3C(O3)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Miliusa Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all