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

PubChem CID: 46703590

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Topological Polar Surface Area 46.5
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 25.0
Isotope Atom Count 0.0
Molecular Complexity 593.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name (1R,4R,5S,6S,9R)-9-bromo-4-[[(1R,4R)-4-bromo-1-hydroxy-3,3-dimethylcyclohexyl]methyl]-6-methyl-11-oxatricyclo[4.3.2.01,5]undecan-10-one
Prediction Hob 1.0
Xlogp 4.9
Molecular Formula C20H30Br2O3
Prediction Swissadme 1.0
Inchi Key JHJKMBYLQWELLH-OKFNGGDSSA-N
Fcsp3 0.95
Logs -5.308
Rotatable Bond Count 2.0
Logd 4.064
Compound Name (1R,4R,5S,6S,9R)-9-bromo-4-[[(1R,4R)-4-bromo-1-hydroxy-3,3-dimethylcyclohexyl]methyl]-6-methyl-11-oxatricyclo[4.3.2.01,5]undecan-10-one
Prediction Hob Swissadme 1.0
Exact Mass 478.054
Formal Charge 0.0
Monoisotopic Mass 476.056
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 478.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Esol -5.7287430000000015
Inchi InChI=1S/C20H30Br2O3/c1-17(2)11-19(24,8-6-13(17)21)10-12-4-9-20-14(22)5-7-18(3,15(12)20)25-16(20)23/h12-15,24H,4-11H2,1-3H3/t12-,13-,14-,15-,18+,19-,20-/m1/s1
Smiles C[C@]12CC[C@H]([C@]3([C@@H]1[C@H](CC3)C[C@@]4(CC[C@H](C(C4)(C)C)Br)O)C(=O)O2)Br
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 Euphorbia Cuneata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Guizotia Scabra (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Hakea Trifurcata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Leontice Robustum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Mikania Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Otholobium Glandulosum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Prunus Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Raoulia Australis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Senecio Chionophilus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Terminalia Brachystemma (Plant) Rel Props:Source_db:cmaup_ingredients
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