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(10R,16R,24R)-12-hydroxy-5,5,7,7,19,19,21,21-octamethyl-13-(3-methylbutanoyl)-10-(2-methylpropyl)-16-propan-2-yl-3,15,17-trioxahexacyclo[12.10.0.02,11.04,9.016,24.018,23]tetracosa-1,4(9),11,13,18(23)-pentaene-6,8,20,22-tetrone

PubChem CID: 56929125

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Compound Synonyms CHEMBL5418154
Prediction Swissadme 0.0
Topological Polar Surface Area 133.0
Hydrogen Bond Donor Count 1.0
Inchi Key BOQJRPMFGRXRRH-ZMSCDDQTSA-N
Fcsp3 0.6341463414634146
Rotatable Bond Count 6.0
Heavy Atom Count 50.0
Compound Name (10R,16R,24R)-12-hydroxy-5,5,7,7,19,19,21,21-octamethyl-13-(3-methylbutanoyl)-10-(2-methylpropyl)-16-propan-2-yl-3,15,17-trioxahexacyclo[12.10.0.02,11.04,9.016,24.018,23]tetracosa-1,4(9),11,13,18(23)-pentaene-6,8,20,22-tetrone
Prediction Hob Swissadme 0.0
Exact Mass 688.361
Formal Charge 0.0
Monoisotopic Mass 688.361
Isotope Atom Count 0.0
Molecular Complexity 1630.0
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 688.8
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 3.0
Iupac Name (10R,16R,24R)-12-hydroxy-5,5,7,7,19,19,21,21-octamethyl-13-(3-methylbutanoyl)-10-(2-methylpropyl)-16-propan-2-yl-3,15,17-trioxahexacyclo[12.10.0.02,11.04,9.016,24.018,23]tetracosa-1,4(9),11,13,18(23)-pentaene-6,8,20,22-tetrone
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -9.146119599999999
Inchi InChI=1S/C41H52O9/c1-17(2)15-20-22-28(43)24(21(42)16-18(3)4)30-25(29(22)48-33-23(20)31(44)37(7,8)35(46)39(33,11)12)27-26-32(45)38(9,10)36(47)40(13,14)34(26)50-41(27,49-30)19(5)6/h17-20,27,43H,15-16H2,1-14H3/t20-,27-,41+/m1/s1
Smiles CC(C)C[C@@H]1C2=C(C(=C3C(=C2OC4=C1C(=O)C(C(=O)C4(C)C)(C)C)[C@@H]5C6=C(C(C(=O)C(C6=O)(C)C)(C)C)O[C@@]5(O3)C(C)C)C(=O)CC(C)C)O
Xlogp 8.5
Defined Bond Stereocenter Count 0.0
Molecular Formula C41H52O9

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Sparsiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Achyranthes Bidentata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Agave Shawii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Ambrosia Grayi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Ania Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Astrantia Major (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Camellia Sasanqua (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Carpinus Cordata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Cassia Javanica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Convallaria Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Dirca Occidentalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Drypetes Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Edgeworthia Gardneri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Eucalyptus Regnans (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Euphorbia Iberica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Grindelia Perennis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Hopea Jucunda (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Khaya Grandifoliola (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Micromonas Pusilla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Myrtus Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Plumbago Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Plumeria Alba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Polygala Ruwenzoriensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Rhodomyrtus Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Rosa Hybrid (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Rumex Conglomeratus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Senecio Desfontainei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Silene Inflata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Syzygium Jambos (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Thesium Humile (Plant) Rel Props:Source_db:cmaup_ingredients
  • 31. Outgoing r'ship FOUND_IN to/from Tilia Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 32. Outgoing r'ship FOUND_IN to/from Werneria Decora (Plant) Rel Props:Source_db:cmaup_ingredients
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