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[(4S,4aR,5S,8aR,9aR)-9a-acetyloxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] acetate

PubChem CID: 162924002

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Topological Polar Surface Area 78.9
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 25.0
Isotope Atom Count 0.0
Molecular Complexity 665.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name [(4S,4aR,5S,8aR,9aR)-9a-acetyloxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] acetate
Prediction Hob 1.0
Xlogp 2.9
Molecular Formula C19H26O6
Prediction Swissadme 1.0
Inchi Key IUCVWQKXCCLBGN-HWPRLVPFSA-N
Fcsp3 0.7368421052631579
Logs -3.54
Rotatable Bond Count 4.0
Logd 1.978
Compound Name [(4S,4aR,5S,8aR,9aR)-9a-acetyloxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] acetate
Prediction Hob Swissadme 1.0
Exact Mass 350.173
Formal Charge 0.0
Monoisotopic Mass 350.173
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 350.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -3.600748200000001
Inchi InChI=1S/C19H26O6/c1-10-7-6-8-14-9-19(24-13(4)21)15(11(2)17(22)25-19)16(18(10,14)5)23-12(3)20/h10,14,16H,6-9H2,1-5H3/t10-,14+,16+,18+,19+/m0/s1
Smiles C[C@H]1CCC[C@H]2[C@@]1([C@@H](C3=C(C(=O)O[C@@]3(C2)OC(=O)C)C)OC(=O)C)C
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Armata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Adonis Sutchuenensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Astragalus Ernestii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Berneuxia Thibetica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Bongardia Chrysogonum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Eragrostis Curvula (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Fritillaria Meleagris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Isophysis Tasmanica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Lonchocarpus Laxiflorus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Matricaria Matricarioides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Metasequoia Glyptostroboides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Petasites Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Plantago Lundborgii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Sideritis Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Solanum Pseudoquina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Triadica Sebifera (Plant) Rel Props:Source_db:cmaup_ingredients
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