Hyptolide
PubChem CID: 11485463
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| Compound Synonyms | Hyptolide, ((Z,2S,3R,5S)-3,5-diacetyloxy-7-((2R)-6-oxo-2,3-dihydropyran-2-yl)hept-6-en-2-yl) acetate, [(Z,2S,3R,5S)-3,5-diacetyloxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-6-en-2-yl] acetate, CHEMBL458699 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 592.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(Z,2S,3R,5S)-3,5-diacetyloxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-6-en-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C18H24O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GDOLPJAUNWCIIU-GZWLCTRYSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -1.839 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.816 |
| Compound Name | Hyptolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 368.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 368.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.3996684000000004 |
| Inchi | InChI=1S/C18H24O8/c1-11(23-12(2)19)17(25-14(4)21)10-16(24-13(3)20)9-8-15-6-5-7-18(22)26-15/h5,7-9,11,15-17H,6,10H2,1-4H3/b9-8-/t11-,15+,16+,17+/m0/s1 |
| Smiles | C[C@@H]([C@@H](C[C@@H](/C=C\[C@H]1CC=CC(=O)O1)OC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hyptis Urticoides (Plant) Rel Props:Source_db:cmaup_ingredients