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(2S)-4-[(2S)-2-hydroxy-12-[(2R,5R)-5-[(2R,5S)-5-[(1S)-1-hydroxydecyl]oxolan-2-yl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one

PubChem CID: 10483312

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Compound Synonyms CHEMBL321383
Topological Polar Surface Area 85.2
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 41.0
Isotope Atom Count 0.0
Molecular Complexity 738.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name (2S)-4-[(2S)-2-hydroxy-12-[(2R,5R)-5-[(2R,5S)-5-[(1S)-1-hydroxydecyl]oxolan-2-yl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one
Prediction Hob 0.0
Xlogp 9.8
Molecular Formula C35H62O6
Prediction Swissadme 0.0
Inchi Key XCXFDOLZQKIYBP-RBJVUHLPSA-N
Fcsp3 0.9142857142857144
Logs -6.056
Rotatable Bond Count 23.0
Logd 5.184
Compound Name (2S)-4-[(2S)-2-hydroxy-12-[(2R,5R)-5-[(2R,5S)-5-[(1S)-1-hydroxydecyl]oxolan-2-yl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one
Prediction Hob Swissadme 0.0
Exact Mass 578.455
Formal Charge 0.0
Monoisotopic Mass 578.455
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 578.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Esol -8.072425000000003
Inchi InChI=1S/C35H62O6/c1-3-4-5-6-9-14-17-20-31(37)32-23-24-34(41-32)33-22-21-30(40-33)19-16-13-11-8-7-10-12-15-18-29(36)26-28-25-27(2)39-35(28)38/h25,27,29-34,36-37H,3-24,26H2,1-2H3/t27-,29-,30+,31-,32-,33+,34+/m0/s1
Smiles CCCCCCCCC[C@@H]([C@@H]1CC[C@@H](O1)[C@H]2CC[C@H](O2)CCCCCCCCCC[C@@H](CC3=C[C@@H](OC3=O)C)O)O
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Amberboa Muricata (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Annona Atemoya (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Annona Bullata (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Annona Cherimola (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Annona Cherimolia (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Annona Cornifolia (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Annona Glabra (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Annona Haematantha (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Annona Impressivenia (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Annona Montana (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Annona Muricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Annona Purpurea (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Annona Rensoniana (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Annona Reticulata (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Annona Spinescens (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Annona Squamosa (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Annona Stenophylla (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Banisteriopsis Muricata (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Bassia Muricata (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Digera Muricata (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Ipomoea Muricata (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Oxytropis Muricata (Plant) Rel Props:Reference:
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