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[(1R,4R)-4-bromo-1-[[(1R,4R,5S,6S,9R)-9-bromo-6-methyl-10-oxo-11-oxatricyclo[4.3.2.01,5]undecan-4-yl]methyl]-3,3-dimethylcyclohexyl] acetate

PubChem CID: 46703591

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Topological Polar Surface Area 52.6
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 28.0
Isotope Atom Count 0.0
Molecular Complexity 694.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name [(1R,4R)-4-bromo-1-[[(1R,4R,5S,6S,9R)-9-bromo-6-methyl-10-oxo-11-oxatricyclo[4.3.2.01,5]undecan-4-yl]methyl]-3,3-dimethylcyclohexyl] acetate
Prediction Hob 1.0
Xlogp 5.4
Molecular Formula C22H32Br2O4
Prediction Swissadme 0.0
Inchi Key SJYSXOUMHQMJSR-LHGAXIIMSA-N
Fcsp3 0.9090909090909092
Logs -5.202
Rotatable Bond Count 4.0
Logd 3.936
Compound Name [(1R,4R)-4-bromo-1-[[(1R,4R,5S,6S,9R)-9-bromo-6-methyl-10-oxo-11-oxatricyclo[4.3.2.01,5]undecan-4-yl]methyl]-3,3-dimethylcyclohexyl] acetate
Prediction Hob Swissadme 0.0
Exact Mass 520.065
Formal Charge 0.0
Monoisotopic Mass 518.067
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 520.299
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Esol -6.216472400000002
Inchi InChI=1S/C22H32Br2O4/c1-13(25)27-21(9-7-15(23)19(2,3)12-21)11-14-5-10-22-16(24)6-8-20(4,17(14)22)28-18(22)26/h14-17H,5-12H2,1-4H3/t14-,15-,16-,17-,20+,21-,22-/m1/s1
Smiles CC(=O)O[C@]1(CC[C@H](C(C1)(C)C)Br)C[C@H]2CC[C@]34[C@H]2[C@](CC[C@H]3Br)(OC4=O)C
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Amomum Melegueta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Anacyclus Monanthos (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Arum Palaestinum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Astragalus Siculus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Corydalis Tashiroi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Guizotia Scabra (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Hakea Trifurcata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Leontice Robustum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Mikania Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Otholobium Glandulosum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Prunus Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Raoulia Australis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Senecio Chionophilus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Terminalia Brachystemma (Plant) Rel Props:Source_db:cmaup_ingredients
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