(+)-Miliusane Vii
PubChem CID: 11675276
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| Compound Synonyms | (+)-miliusane VII, ((1R,5R,8S,9S)-1-((1E)-2,6-dimethylhepta-1,5-dienyl)-8-methoxy-3,6-dioxo-2-oxaspiro(4.5)decan-9-yl) acetate, [(1R,5R,8S,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-8-methoxy-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate, CHEMBL201123 |
|---|---|
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 658.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,5R,8S,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-8-methoxy-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C21H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YGWPHAWAXUILGD-SEAGZFCKSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.319 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.691 |
| Compound Name | (+)-Miliusane Vii |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 378.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 378.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.463283000000001 |
| Inchi | InChI=1S/C21H30O6/c1-13(2)7-6-8-14(3)9-19-21(12-20(24)27-19)11-17(26-15(4)22)16(25-5)10-18(21)23/h7,9,16-17,19H,6,8,10-12H2,1-5H3/b14-9+/t16-,17-,19+,21-/m0/s1 |
| Smiles | CC(=CCC/C(=C/[C@@H]1[C@@]2(C[C@@H]([C@H](CC2=O)OC)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