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methyl (1R,2R,4aR,5S,8aR)-2-acetyloxy-5-[2-[(2R,3S)-3-formyl-2-methyloxiran-2-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

PubChem CID: 162880269

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Topological Polar Surface Area 82.2
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 29.0
Isotope Atom Count 0.0
Molecular Complexity 716.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name methyl (1R,2R,4aR,5S,8aR)-2-acetyloxy-5-[2-[(2R,3S)-3-formyl-2-methyloxiran-2-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
Prediction Hob 1.0
Xlogp 3.1
Molecular Formula C23H34O6
Prediction Swissadme 1.0
Inchi Key WRMUJEZRJJBMBM-VTZBLNGQSA-N
Fcsp3 0.782608695652174
Logs -4.324
Rotatable Bond Count 8.0
Logd 1.877
Compound Name methyl (1R,2R,4aR,5S,8aR)-2-acetyloxy-5-[2-[(2R,3S)-3-formyl-2-methyloxiran-2-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
Prediction Hob Swissadme 1.0
Exact Mass 406.236
Formal Charge 0.0
Monoisotopic Mass 406.236
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 406.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Esol -3.7539178000000013
Inchi InChI=1S/C23H34O6/c1-14-7-8-17-21(3,16(14)9-12-22(4)19(13-24)29-22)11-10-18(28-15(2)25)23(17,5)20(26)27-6/h13,16-19H,1,7-12H2,2-6H3/t16-,17+,18+,19+,21+,22+,23+/m0/s1
Smiles CC(=O)O[C@@H]1CC[C@]2([C@H]([C@@]1(C)C(=O)OC)CCC(=C)[C@@H]2CC[C@@]3([C@H](O3)C=O)C)C
Nring 7.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Allium Ursinum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Ammi Majus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Arcangelisia Gusanlung (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Artemisia Schmidtiana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Brickellia Pendula (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Chamaemelum Scariosum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Citrus Tankan (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Cleidion Brevipetiolatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Coleus Carnosus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Copaifera Paupera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Crotalaria Lechnaultii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Dunaliella Acidophila (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Entandrophragma Cylindricum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Escallonia Philippiana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Ficus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Gleichenia Glauca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Helipterum Strictum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Hesperocyparis Nevadensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Hippocratea Indica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Juniperus Thurifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Lathyrus Macrorrhizus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Leptospermum Scoparium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Magnolia Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Matteuccia Struthiopteris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Millettia Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Ophioglossum Vulgatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Plumbago Europaea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Senecio Erraticus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Simmondsia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Tabebuia Rosea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 31. Outgoing r'ship FOUND_IN to/from Tanacetum Santolina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 32. Outgoing r'ship FOUND_IN to/from Timonius Kaniensis (Plant) Rel Props:Source_db:cmaup_ingredients
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