(+)-Miliusane Ix
PubChem CID: 11552004
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| Compound Synonyms | (+)-miliusane IX, ((1R,5S,6R,9S)-1-((1E)-2,6-dimethylhepta-1,5-dienyl)-6-hydroxy-3-oxo-2-oxaspiro(4.5)dec-7-en-9-yl) acetate, [(1R,5S,6R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6-hydroxy-3-oxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate, CHEMBL380413 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 612.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,5S,6R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6-hydroxy-3-oxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C20H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NKLDAIQKFGVGAV-ZXSMNVAJSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.92 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.395 |
| Compound Name | (+)-Miliusane Ix |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.6140218000000015 |
| Inchi | InChI=1S/C20H28O5/c1-13(2)6-5-7-14(3)10-18-20(12-19(23)25-18)11-16(24-15(4)21)8-9-17(20)22/h6,8-10,16-18,22H,5,7,11-12H2,1-4H3/b14-10+/t16-,17-,18-,20+/m1/s1 |
| Smiles | CC(=CCC/C(=C/[C@@H]1[C@@]2(C[C@@H](C=C[C@H]2O)OC(=O)C)CC(=O)O1)/C)C |
| Nring | 2.0 |
| 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