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[(1S,4S,5R,9S,10R,13R,14S)-14-(acetyloxymethyl)-14-hydroxy-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate

PubChem CID: 162946899

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Topological Polar Surface Area 72.8
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 29.0
Isotope Atom Count 0.0
Molecular Complexity 691.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name [(1S,4S,5R,9S,10R,13R,14S)-14-(acetyloxymethyl)-14-hydroxy-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
Prediction Hob 0.0
Xlogp 4.6
Molecular Formula C24H38O5
Prediction Swissadme 1.0
Inchi Key OQDCKOUFTOKDOD-GCNVISTFSA-N
Fcsp3 0.9166666666666666
Logs -4.166
Rotatable Bond Count 6.0
Logd 3.358
Compound Name [(1S,4S,5R,9S,10R,13R,14S)-14-(acetyloxymethyl)-14-hydroxy-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
Prediction Hob Swissadme 0.0
Exact Mass 406.272
Formal Charge 0.0
Monoisotopic Mass 406.272
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 406.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Esol -4.881590600000002
Inchi InChI=1S/C24H38O5/c1-16(25)28-14-21(3)9-5-10-22(4)19(21)8-11-23-12-18(6-7-20(22)23)24(27,13-23)15-29-17(2)26/h18-20,27H,5-15H2,1-4H3/t18-,19-,20+,21+,22-,23+,24-/m1/s1
Smiles CC(=O)OC[C@@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@](C4)(COC(=O)C)O)C)C
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Alstonia Angustiloba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Annona Cherimola (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Artemisia Pectinata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Baccharis Grandicapitulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Beesia Calthifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Boschniakia Rossica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Botrychium Ternatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Bursera Kerberi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Clerodendrum Trichotomum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Clinacanthus Nutans (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Coffea Liberica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Crotalaria Stolzii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Curcuma Aeruginosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Delphinium Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Euonymus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Euploca Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Gutierrezia Dracunculoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Hedysarum Gmelini (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Helenium Integrifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Juniperus Scopulorum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Lasianthaea Podocephala (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Lupinus Cosentinii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Melampodium Leucanthum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Morella Pensylvanica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Papaver Pseudocanescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Pellacalyx Axillaris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Phlomis Crinita (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Piper Brachystachyum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Psidium Acutangulum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Renealmia Alpinia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 31. Outgoing r'ship FOUND_IN to/from Rhododendron Mucronulatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 32. Outgoing r'ship FOUND_IN to/from Selinum Libanotis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 33. Outgoing r'ship FOUND_IN to/from Senecio Congestus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 34. Outgoing r'ship FOUND_IN to/from Sideritis Dasygnaphala (Plant) Rel Props:Source_db:cmaup_ingredients
  • 35. Outgoing r'ship FOUND_IN to/from Stellaria Media (Plant) Rel Props:Source_db:cmaup_ingredients
  • 36. Outgoing r'ship FOUND_IN to/from Tephroseris Kirilowii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 37. Outgoing r'ship FOUND_IN to/from Zephyranthes Flava (Plant) Rel Props:Source_db:cmaup_ingredients
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