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(2R)-2-[(2S,5R,9S)-2-[(S)-[(2R,5R)-5-[(1S,3R,5S)-1-[(2R,5R)-5-[(2R,3E,5E)-6-[(2R,3R,5S)-5-[(2R,3R,4R)-2-hexadecanoyloxy-3-hydroxy-4-methyloxan-2-yl]-3-hydroxyoxolan-2-yl]-2,4-dimethylhexa-3,5-dienyl]-5-methyloxolan-2-yl]-5-methyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]-2-methyl-4-oxooxolan-2-yl]-hydroxymethyl]-1,10-dioxaspiro[4.5]decan-9-yl]propanoic acid

PubChem CID: 163101767

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Topological Polar Surface Area 215.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 79.0
Isotope Atom Count 0.0
Molecular Complexity 2100.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 19.0
Iupac Name (2R)-2-[(2S,5R,9S)-2-[(S)-[(2R,5R)-5-[(1S,3R,5S)-1-[(2R,5R)-5-[(2R,3E,5E)-6-[(2R,3R,5S)-5-[(2R,3R,4R)-2-hexadecanoyloxy-3-hydroxy-4-methyloxan-2-yl]-3-hydroxyoxolan-2-yl]-2,4-dimethylhexa-3,5-dienyl]-5-methyloxolan-2-yl]-5-methyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]-2-methyl-4-oxooxolan-2-yl]-hydroxymethyl]-1,10-dioxaspiro[4.5]decan-9-yl]propanoic acid
Prediction Hob 0.0
Xlogp 11.3
Molecular Formula C63H102O16
Prediction Swissadme 0.0
Inchi Key USDKJPDGILCTIB-VRBKPCSKSA-N
Fcsp3 0.8888888888888888
Logs -4.078
Rotatable Bond Count 28.0
Logd 4.438
Compound Name (2R)-2-[(2S,5R,9S)-2-[(S)-[(2R,5R)-5-[(1S,3R,5S)-1-[(2R,5R)-5-[(2R,3E,5E)-6-[(2R,3R,5S)-5-[(2R,3R,4R)-2-hexadecanoyloxy-3-hydroxy-4-methyloxan-2-yl]-3-hydroxyoxolan-2-yl]-2,4-dimethylhexa-3,5-dienyl]-5-methyloxolan-2-yl]-5-methyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]-2-methyl-4-oxooxolan-2-yl]-hydroxymethyl]-1,10-dioxaspiro[4.5]decan-9-yl]propanoic acid
Prediction Hob Swissadme 0.0
Exact Mass 1114.72
Formal Charge 0.0
Monoisotopic Mass 1114.72
Hydrogen Bond Acceptor Count 16.0
Molecular Weight 1115.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 19.0
Total Bond Stereocenter Count 2.0
Esol -12.058556599999998
Inchi InChI=1S/C63H102O16/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-24-53(66)77-63(55(67)43(4)29-35-71-63)52-37-45(64)48(72-52)26-25-41(2)36-42(3)38-58(6)31-28-51(76-58)62-34-33-59(7,79-62)40-50(75-62)54-46(65)39-60(8,78-54)56(68)49-27-32-61(74-49)30-22-23-47(73-61)44(5)57(69)70/h25-26,36,42-45,47-52,54-56,64,67-68H,9-24,27-35,37-40H2,1-8H3,(H,69,70)/b26-25+,41-36+/t42-,43+,44+,45+,47-,48+,49-,50+,51+,52-,54-,55+,56-,58+,59-,60+,61+,62-,63-/m0/s1
Smiles CCCCCCCCCCCCCCCC(=O)O[C@]1([C@@H]([C@@H](CCO1)C)O)[C@@H]2C[C@H]([C@H](O2)/C=C/C(=C/[C@H](C)C[C@]3(CC[C@@H](O3)[C@]45CC[C@](O4)(C[C@@H](O5)[C@@H]6C(=O)C[C@](O6)(C)[C@H]([C@@H]7CC[C@]8(O7)CCC[C@H](O8)[C@@H](C)C(=O)O)O)C)C)/C)O
Nring 8.0
Defined Bond Stereocenter Count 2.0

  • 1. Outgoing r'ship FOUND_IN to/from Achillea Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Agave Aurea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Ajuga Spectabilis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Alstroemeria Revoluta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Astragalus Tragacantha (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Baphia Nitida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Callistemon Viminalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Cissus Pallidiflorus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Crataegus Davisii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Crinum Erubescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Cupressus Lawsoniana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Emilia Sonchifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Encephalartos Altensteinii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Eria Foetida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Eupatorium Havanense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Euphorbia Kamerunica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Euphorbia Marginata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Excoecaria Oppositifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Gardenia Collinsae (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Grindelia Acutifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Gymnosporia Senegalensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Jungermannia Hyalina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Kobresia Nepalensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Ligularia Muliensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Litsea Aciculata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Litsea Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Marrubium Alysson (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Melampodium Heterophyllum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Nuphar Lutea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Pausinystalia Mayumbensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 31. Outgoing r'ship FOUND_IN to/from Pentzia Incana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 32. Outgoing r'ship FOUND_IN to/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 33. Outgoing r'ship FOUND_IN to/from Prangos Pabularia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 34. Outgoing r'ship FOUND_IN to/from Pronephrium Triphyllum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 35. Outgoing r'ship FOUND_IN to/from Selliguea Feei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 36. Outgoing r'ship FOUND_IN to/from Shuteria Involucrata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 37. Outgoing r'ship FOUND_IN to/from Simaba Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 38. Outgoing r'ship FOUND_IN to/from Stevia Chamaedrys (Plant) Rel Props:Source_db:cmaup_ingredients
  • 39. Outgoing r'ship FOUND_IN to/from Teucrium Oxylepis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 40. Outgoing r'ship FOUND_IN to/from Trifolium Subterraneum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 41. Outgoing r'ship FOUND_IN to/from Trillium Camschatcense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 42. Outgoing r'ship FOUND_IN to/from Ursinia Abrotanifolia (Plant) Rel Props:Source_db:cmaup_ingredients
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