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(1R,2R,5S,6R,9R,10S,11S,14R,15R,19S,21R,22R)-10-(hydroxymethyl)-22-methoxy-2,5,6,10,14,21-hexamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-ol

PubChem CID: 44253989

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Topological Polar Surface Area 58.9
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 35.0
Isotope Atom Count 0.0
Molecular Complexity 931.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 12.0
Iupac Name (1R,2R,5S,6R,9R,10S,11S,14R,15R,19S,21R,22R)-10-(hydroxymethyl)-22-methoxy-2,5,6,10,14,21-hexamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-ol
Prediction Hob 1.0
Xlogp 6.6
Molecular Formula C31H50O4
Prediction Swissadme 0.0
Inchi Key XJPMFFHICGRTLK-OMQXPBKESA-N
Fcsp3 0.935483870967742
Logs -5.017
Rotatable Bond Count 2.0
Logd 4.323
Compound Name (1R,2R,5S,6R,9R,10S,11S,14R,15R,19S,21R,22R)-10-(hydroxymethyl)-22-methoxy-2,5,6,10,14,21-hexamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-ol
Prediction Hob Swissadme 0.0
Exact Mass 486.371
Formal Charge 0.0
Monoisotopic Mass 486.371
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 486.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 12.0
Total Bond Stereocenter Count 0.0
Esol -6.858569400000002
Inchi InChI=1S/C31H50O4/c1-26-16-20-19-8-9-22-28(3)12-11-23(33)29(4,18-32)21(28)10-13-31(22,6)30(19,5)15-14-27(20,2)24(17-26)35-25(26)34-7/h8,20-25,32-33H,9-18H2,1-7H3/t20-,21+,22+,23-,24+,25+,26+,27+,28-,29+,30+,31+/m0/s1
Smiles C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@@]6(C[C@H]5O[C@H]6OC)C)C)C)C)(C)CO)O
Nring 6.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Abies Excelsa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Abies Pinsapo (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Ampelocera Edentula (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Arnica Mollis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Brassica Carinata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Bryonia Alba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Carpha Glomerata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Croton Gratissimus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Cyanostegia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Cyperus Pedunculatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Dactylorhiza Viridis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Diplopterygium Glaucum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Eucalyptus Resinifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Euphrasia Genargentea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Eurycoma Harmandiana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Ixeris Debilis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Lysimachia Fordiana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Maytenus Chuchuhuasha (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Orthosiphon Spicatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Oxytropis Falcata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Pterolobium Hexapetalum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Ranunculus Asiaticus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Sinapis Alba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Solanum Lanceolatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Viburnum Erubescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Wikstroemia Viridiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Xanthorhiza Simplicissima (Plant) Rel Props:Source_db:cmaup_ingredients
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