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(3S,4aR,6aR,6aS,6bR,8aR,12aS)-3-acetyloxy-3-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,4,5,6,6a,7,8,8a,11,12-decahydropicene-4a-carboxylic acid

PubChem CID: 162849143

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Prediction Swissadme 0.0
Topological Polar Surface Area 101.0
Hydrogen Bond Donor Count 2.0
Inchi Key JXQWECUYHGGLLB-BNXUJASPSA-N
Fcsp3 0.78125
Rotatable Bond Count 3.0
Heavy Atom Count 38.0
Compound Name (3S,4aR,6aR,6aS,6bR,8aR,12aS)-3-acetyloxy-3-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,4,5,6,6a,7,8,8a,11,12-decahydropicene-4a-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 526.329
Formal Charge 0.0
Monoisotopic Mass 526.329
Isotope Atom Count 0.0
Molecular Complexity 1180.0
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 526.7
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 7.0
Iupac Name (3S,4aR,6aR,6aS,6bR,8aR,12aS)-3-acetyloxy-3-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,4,5,6,6a,7,8,8a,11,12-decahydropicene-4a-carboxylic acid
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Prediction Hob 1.0
Esol -6.605726800000003
Inchi InChI=1S/C32H46O6/c1-19(33)38-32(37)18-31(25(35)36)16-15-29(7)20(21(31)17-26(32,2)3)9-10-23-28(6)13-12-24(34)27(4,5)22(28)11-14-30(23,29)8/h9-10,22-23,37H,11-18H2,1-8H3,(H,35,36)/t22-,23+,28-,29+,30+,31+,32-/m0/s1
Smiles CC(=O)O[C@]1(C[C@@]2(CC[C@@]3(C(=C2CC1(C)C)C=C[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)C(=O)O)O
Xlogp 5.9
Defined Bond Stereocenter Count 0.0
Molecular Formula C32H46O6

  • 1. Outgoing r'ship FOUND_IN to/from Amelanchier Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Anisodus Tanguticus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Aster Ageratoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Calea Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Callerya Cinerea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Cineraria Geifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Delphinium Cashmerianum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Eremostachys Moluccelloides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Guarea Trichilioides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Halocarpus Biformis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Helichrysum Davenportii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Heuchera Cylindrica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Iochroma Australe (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Maytenus Hookeri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Mussaenda Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Nepeta Multifida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Osmanthus Heterophyllus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Panax Papyrifer (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Petrorhagia Dubia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Pilocarpus Spicatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Piper Sanctum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Plectranthus Purpuratus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Pluchea Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Prunus Lusitanica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Ranunculus Acris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Senecio Rupestris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Stevia Connata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Tephrosia Pumila (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Tephrosia Vogelii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Thaminophyllum Multiflorum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 31. Outgoing r'ship FOUND_IN to/from Vicia Benghalensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 32. Outgoing r'ship FOUND_IN to/from Vitis Silvestris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 33. Outgoing r'ship FOUND_IN to/from Walsura Tubulata (Plant) Rel Props:Source_db:cmaup_ingredients
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