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methyl (1S,4aS,4bR,8aS,10aS)-8a-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylate

PubChem CID: 163015042

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Topological Polar Surface Area 83.8
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 26.0
Isotope Atom Count 0.0
Molecular Complexity 665.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name methyl (1S,4aS,4bR,8aS,10aS)-8a-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylate
Prediction Hob 1.0
Xlogp 2.6
Molecular Formula C21H32O5
Prediction Swissadme 1.0
Inchi Key KGNBAPXGJMTHCJ-LPKWFMKBSA-N
Fcsp3 0.8095238095238095
Logs -3.151
Rotatable Bond Count 3.0
Logd 1.547
Compound Name methyl (1S,4aS,4bR,8aS,10aS)-8a-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylate
Prediction Hob Swissadme 1.0
Exact Mass 364.225
Formal Charge 0.0
Monoisotopic Mass 364.225
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 364.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -3.539788400000001
Inchi InChI=1S/C21H32O5/c1-18(2,24)13-12-21(25)10-7-15-19(3,16(21)11-14(13)22)8-6-9-20(15,4)17(23)26-5/h12,15-16,24-25H,6-11H2,1-5H3/t15-,16+,19-,20-,21-/m0/s1
Smiles C[C@]12CCC[C@]([C@H]1CC[C@]3([C@@H]2CC(=O)C(=C3)C(C)(C)O)O)(C)C(=O)OC
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aglaia Meridionalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Allium Ursinum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Ammi Majus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Arcangelisia Gusanlung (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Artemisia Schmidtiana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Brickellia Pendula (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Chamaemelum Scariosum (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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