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[(3R,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-yl] acetate

PubChem CID: 13688749

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Compound Synonyms CHEMBL463633
Prediction Swissadme 0.0
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Inchi Key NXKDUDYUASKXAY-KONIRMKDSA-N
Fcsp3 0.96875
Rotatable Bond Count 2.0
Heavy Atom Count 34.0
Compound Name [(3R,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-yl] acetate
Prediction Hob Swissadme 0.0
Exact Mass 470.412
Formal Charge 0.0
Monoisotopic Mass 470.412
Isotope Atom Count 0.0
Molecular Complexity 846.0
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 470.8
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 10.0
Iupac Name [(3R,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-yl] acetate
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Prediction Hob 1.0
Esol -9.342648400000003
Inchi InChI=1S/C32H54O2/c1-21-23(34-22(2)33)10-11-24-29(21,6)13-12-25-30(24,7)17-19-32(9)26-20-27(3,4)14-15-28(26,5)16-18-31(25,32)8/h21,23-26H,10-20H2,1-9H3/t21-,23+,24+,25-,26+,28+,29+,30-,31+,32-/m0/s1
Smiles C[C@H]1[C@@H](CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C)OC(=O)C
Xlogp 10.7
Defined Bond Stereocenter Count 0.0
Molecular Formula C32H54O2

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