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Rel-Squamocin-K

PubChem CID: 10257607

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Compound Synonyms REL-SQUAMOCIN-K, (2S)-4-((11R)-11-hydroxy-11-((2R,5R)-5-((2R,5R)-5-((1R)-1-hydroxyundecyl)oxolan-2-yl)oxolan-2-yl)undecyl)-2-methyl-2H-furan-5-one, (2S)-4-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one, CHEMBL2228643
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-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one
Prediction Hob 0.0
Xlogp 10.1
Molecular Formula C35H62O6
Prediction Swissadme 0.0
Inchi Key QAVQPBYIAQGAIO-CGWDHHCXSA-N
Fcsp3 0.9142857142857144
Logs -7.021
Rotatable Bond Count 23.0
Logd 5.068
Compound Name Rel-Squamocin-K
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 -8.305525000000003
Inchi InChI=1S/C35H62O6/c1-3-4-5-6-7-11-14-17-20-29(36)31-22-24-33(40-31)34-25-23-32(41-34)30(37)21-18-15-12-9-8-10-13-16-19-28-26-27(2)39-35(28)38/h26-27,29-34,36-37H,3-25H2,1-2H3/t27-,29+,30+,31+,32+,33+,34+/m0/s1
Smiles CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCCC3=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 Annona Atemoya (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Annona Bullata (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Annona Cherimola (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Annona Cherimolia (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Annona Cornifolia (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Annona Glabra (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Annona Haematantha (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Annona Impressivenia (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Annona Montana (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Annona Muricata (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Annona Purpurea (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Annona Rensoniana (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Annona Reticulata (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Annona Spinescens (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Annona Stenophylla (Plant) Rel Props:Reference:
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