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2-hydroxy-4,4,6,6-tetramethyl-2-(3-methylbutyl)-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,3-dione

PubChem CID: 163019780

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Topological Polar Surface Area 154.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 30.0
Isotope Atom Count 0.0
Molecular Complexity 629.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name 2-hydroxy-4,4,6,6-tetramethyl-2-(3-methylbutyl)-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,3-dione
Prediction Hob 0.0
Xlogp 0.6
Molecular Formula C21H36O9
Prediction Swissadme 0.0
Inchi Key HAHBMPBAKNXMRY-NOCNRIBCSA-N
Fcsp3 0.9047619047619048
Logs -2.889
Rotatable Bond Count 6.0
Logd 2.016
Compound Name 2-hydroxy-4,4,6,6-tetramethyl-2-(3-methylbutyl)-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,3-dione
Prediction Hob Swissadme 0.0
Exact Mass 432.236
Formal Charge 0.0
Monoisotopic Mass 432.236
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 432.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -2.497262
Inchi InChI=1S/C21H36O9/c1-10(2)7-8-21(28)16(26)19(3,4)18(20(5,6)17(21)27)30-15-14(25)13(24)12(23)11(9-22)29-15/h10-15,18,22-25,28H,7-9H2,1-6H3/t11-,12+,13+,14-,15-,18?,21?/m0/s1
Smiles CC(C)CCC1(C(=O)C(C(C(C1=O)(C)C)O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)CO)O)O)O)(C)C)O
Nring 2.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acicarpha Tribuloides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Aconitum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Aconitum Tianschanicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Aniba Rosaeodora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Ariocarpus Fissuratus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Bidens Tripartita (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Cacalia Robusta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Carpesium Faberi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Centaurea Arbutifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Centaurea Musimomum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Chlamydomonas Allensworthii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Codonopsis Cordifolioidea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Corydalis Sewerzowi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Corymbia Citriodora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Dahlstedtia Pentaphylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Flemingia Philippinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Genista Sessilifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Hippobroma Longiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Hypericum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Onoseris Alata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Piper Acutifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Psilotum Nudum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Senecio Zoellneri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Solanum Diflorum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Staehelina Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Trapa Bicornis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Vallaris Heynei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Vellozia Streptophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Xyris Indica (Plant) Rel Props:Source_db:cmaup_ingredients
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