(+)-Miliusane Xvii
PubChem CID: 11581316
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (+)-miliusane XVII, ((1R,5R,9S)-1-((1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl)-3,6-dioxo-2-oxaspiro(4.5)dec-7-en-9-yl) acetate, [(1R,5R,9S)-1-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate, CHEMBL201637 |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 684.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,5R,9S)-1-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C20H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MHMOARXJSCYNTK-NATDQCLFSA-N |
| Fcsp3 | 0.55 |
| Logs | -3.568 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.415 |
| Compound Name | (+)-Miliusane Xvii |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.711616400000001 |
| Inchi | InChI=1S/C20H26O6/c1-13(6-5-9-19(3,4)24)10-17-20(12-18(23)26-17)11-15(25-14(2)21)7-8-16(20)22/h5,7-10,15,17,24H,6,11-12H2,1-4H3/b9-5+,13-10+/t15-,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)/C/C=C/C(C)(C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Miliusa Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all