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(1S,3R,5S,13S,15R)-13-hydroxy-3,8-dimethyl-12,16-dimethylidene-18-oxatricyclo[13.3.0.03,5]octadec-8-en-17-one

PubChem CID: 163046743

Connections displayed (default: 10).
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Topological Polar Surface Area 46.5
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 24.0
Isotope Atom Count 0.0
Molecular Complexity 588.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name (1S,3R,5S,13S,15R)-13-hydroxy-3,8-dimethyl-12,16-dimethylidene-18-oxatricyclo[13.3.0.03,5]octadec-8-en-17-one
Prediction Hob 1.0
Xlogp 4.0
Molecular Formula C21H30O3
Prediction Swissadme 0.0
Inchi Key BFIVLCDXBCVJND-FIRLOTFOSA-N
Fcsp3 0.6666666666666666
Logs -4.383
Rotatable Bond Count 0.0
Logd 4.104
Compound Name (1S,3R,5S,13S,15R)-13-hydroxy-3,8-dimethyl-12,16-dimethylidene-18-oxatricyclo[13.3.0.03,5]octadec-8-en-17-one
Prediction Hob Swissadme 0.0
Exact Mass 330.219
Formal Charge 0.0
Monoisotopic Mass 330.219
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 330.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 1.0
Esol -4.4341016
Inchi InChI=1S/C21H30O3/c1-13-6-5-7-14(2)18(22)10-17-15(3)20(23)24-19(17)12-21(4)11-16(21)9-8-13/h6,16-19,22H,2-3,5,7-12H2,1,4H3/t16-,17+,18-,19-,21+/m0/s1
Smiles CC1=CCCC(=C)[C@H](C[C@H]2[C@H](C[C@]3(C[C@@H]3CC1)C)OC(=O)C2=C)O
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acanthosyris Spinescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Agrimonia Eupatoria (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Alluaudia Humbertii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Alstonia Lanceolifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Artemisia Caerulescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Campanula Medium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Cheilanthes Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Echinops Spinosissimus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Eruca Vesicaria (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Euphorbia Nivulia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Gleditsia Triacanthos (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Hedyotis Lawsoniae (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Helipterum Venustum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Humboldtia Laurifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Ilex Macropoda (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Lycium Cestroides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Magnolia Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Monostroma Fuscum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Paepalanthus Hilairei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Palhinhaea Cernua (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Pieris Formosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Pterocaulon Alopecuroides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Rhabdodendron Amazonicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Selaginella Uncinata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Senna Siamea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Sloanea Zuliaensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Tetracera Rosiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Teucrium Montanum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Tillandsia Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Udotea Cyathiformis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 31. Outgoing r'ship FOUND_IN to/from Uvariopsis Tripetala (Plant) Rel Props:Source_db:cmaup_ingredients
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