(1S,3R,5S,9S)-3-[(Z)-heptadec-12-enyl]-5,9-dihydroxy-2-oxabicyclo[3.3.1]nonan-7-one
PubChem CID: 156013436
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| Compound Synonyms | CHEMBL4639631 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 489.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,3R,5S,9S)-3-[(Z)-heptadec-12-enyl]-5,9-dihydroxy-2-oxabicyclo[3.3.1]nonan-7-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C25H44O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UZNVXRJBFGHCJB-YNRZCLIZSA-N |
| Fcsp3 | 0.88 |
| Logs | -4.173 |
| Rotatable Bond Count | 15.0 |
| Logd | 4.226 |
| Compound Name | (1S,3R,5S,9S)-3-[(Z)-heptadec-12-enyl]-5,9-dihydroxy-2-oxabicyclo[3.3.1]nonan-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 408.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 408.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.3398626 |
| Inchi | InChI=1S/C25H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-20-25(28)19-21(26)18-23(29-22)24(25)27/h5-6,22-24,27-28H,2-4,7-20H2,1H3/b6-5-/t22-,23+,24+,25-/m1/s1 |
| Smiles | CCCC/C=C\CCCCCCCCCCC[C@@H]1C[C@@]2(CC(=O)C[C@@H]([C@@H]2O)O1)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Choerospondias Axillaris (Plant) Rel Props:Source_db:cmaup_ingredients