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[(2R,4R,6R)-11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

PubChem CID: 24853677

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Compound Synonyms CHEMBL258417
Topological Polar Surface Area 88.1
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 43.0
Isotope Atom Count 0.0
Molecular Complexity 1090.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name [(2R,4R,6R)-11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
Prediction Hob 0.0
Xlogp 9.4
Molecular Formula C36H54O7
Prediction Swissadme 0.0
Inchi Key DFSURPSOPLVGMH-WTWDCUJCSA-N
Fcsp3 0.8055555555555556
Logs -6.853
Rotatable Bond Count 15.0
Logd 4.651
Compound Name [(2R,4R,6R)-11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
Prediction Hob Swissadme 0.0
Exact Mass 598.387
Formal Charge 0.0
Monoisotopic Mass 598.387
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 598.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -8.484690200000003
Inchi InChI=1S/C36H54O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-28-25-29(26-35(41-28)23-22-34(43-35)19-17-27(37)18-20-34)40-31(39)36-24-21-33(4,30(38)42-36)32(36,2)3/h17-20,28-29H,5-16,21-26H2,1-4H3/t28-,29-,33+,35-,36-/m1/s1
Smiles CCCCCCCCCCCCC[C@@H]1C[C@H](C[C@@]2(O1)CCC3(O2)C=CC(=O)C=C3)OC(=O)[C@]45CC[C@](C4(C)C)(C(=O)O5)C
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Amomum Aculeatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Amomum Aromaticum (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Amomum Compactum (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Amomum Daniellii (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Amomum Dealbatum (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Amomum Kepulaga (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Amomum Kravanh (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Amomum Krervanh (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Amomum Longiligulare (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Amomum Melegueta (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Amomum Muricarpum (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Amomum Neoaurantiacum (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Amomum Reticulatum (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Amomum Subulatum (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Amomum Sulcatum (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Amomum Testaceum (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Amomum Villosum (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Amomum Xanthioides (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Amomum Zambesiacum (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Amomum Zingiber (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Elaichi Amomum (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Solanum Aculeatum (Plant) Rel Props:Reference:
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