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(3S,4aS,6aS,6aS,6bR,8aR,12aR,14aR,14bR)-4,4,4a,6a,6b,8a,11,11,14a-nonamethyl-2,3,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-ol

PubChem CID: 162962747

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Topological Polar Surface Area 20.2
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 32.0
Isotope Atom Count 0.0
Molecular Complexity 781.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name (3S,4aS,6aS,6aS,6bR,8aR,12aR,14aR,14bR)-4,4,4a,6a,6b,8a,11,11,14a-nonamethyl-2,3,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-ol
Prediction Hob 0.0
Xlogp 10.5
Molecular Formula C31H54O
Prediction Swissadme 0.0
Inchi Key UZGBFKPFSSDTEP-XKDQDITESA-N
Fcsp3 1.0
Logs -6.828
Rotatable Bond Count 0.0
Logd 5.658
Compound Name (3S,4aS,6aS,6aS,6bR,8aR,12aR,14aR,14bR)-4,4,4a,6a,6b,8a,11,11,14a-nonamethyl-2,3,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-ol
Prediction Hob Swissadme 0.0
Exact Mass 442.417
Formal Charge 0.0
Monoisotopic Mass 442.417
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 442.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -9.187586400000002
Inchi InChI=1S/C31H54O/c1-25(2)14-15-27(5)16-18-30(8)22-12-13-29(7)21(10-11-24(32)26(29,3)4)28(22,6)17-19-31(30,9)23(27)20-25/h21-24,32H,10-20H2,1-9H3/t21-,22+,23-,24+,27-,28+,29+,30-,31+/m1/s1
Smiles C[C@@]12CC[C@@]3([C@H]4CC[C@]5([C@@H]([C@@]4(CC[C@]3([C@@H]1CC(CC2)(C)C)C)C)CC[C@@H](C5(C)C)O)C)C
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Artemisia Schimperi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Atylosia Trinervia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Elephantopus Mollis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Euryops Algoensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Gomortega Keule (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Iris Ensata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Litsea Pungens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Nuphar Lutea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Petasites Georgicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Phoenix Loureiroi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Picea Mariana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Quercus Robur (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Salvia Parryi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Thalictrum Longistylum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Turpinia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Viburnum Urceolatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Viguiera Oblongifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Xyris Pterygoblephara (Plant) Rel Props:Source_db:cmaup_ingredients
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