(+)-Miliusane Iv
PubChem CID: 11638372
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| Compound Synonyms | (+)-miliusane IV, (1R,5R,8S,9S)-1-((1E)-2,6-dimethylhepta-1,5-dienyl)-8,9-dihydroxy-2-oxaspiro(4.5)decane-3,6-dione, (1R,5R,8S,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-8,9-dihydroxy-2-oxaspiro[4.5]decane-3,6-dione, CHEMBL383650 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 544.0 |
| 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]-8,9-dihydroxy-2-oxaspiro[4.5]decane-3,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C18H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UPYNJRPEKOAWTJ-IIDOJOHISA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.856 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.011 |
| Compound Name | (+)-Miliusane Iv |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 322.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 322.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.6143862 |
| Inchi | InChI=1S/C18H26O5/c1-11(2)5-4-6-12(3)7-16-18(10-17(22)23-16)9-14(20)13(19)8-15(18)21/h5,7,13-14,16,19-20H,4,6,8-10H2,1-3H3/b12-7+/t13-,14-,16+,18-/m0/s1 |
| Smiles | CC(=CCC/C(=C/[C@@H]1[C@@]2(C[C@@H]([C@H](CC2=O)O)O)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