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[(2R,3R)-4-acetyloxy-2,3-bis[(4-acetyloxy-3-methoxyphenyl)methyl]butyl] acetate

PubChem CID: 14521049

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Compound Synonyms bmse010322
Topological Polar Surface Area 124.0
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 38.0
Isotope Atom Count 0.0
Molecular Complexity 720.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name [(2R,3R)-4-acetyloxy-2,3-bis[(4-acetyloxy-3-methoxyphenyl)methyl]butyl] acetate
Prediction Hob 1.0
Xlogp 3.9
Molecular Formula C28H34O10
Prediction Swissadme 0.0
Inchi Key APTNLHJOYOLQJB-ZEQRLZLVSA-N
Fcsp3 0.4285714285714285
Logs -4.626
Rotatable Bond Count 17.0
Logd 2.351
Compound Name [(2R,3R)-4-acetyloxy-2,3-bis[(4-acetyloxy-3-methoxyphenyl)methyl]butyl] acetate
Prediction Hob Swissadme 0.0
Exact Mass 530.215
Formal Charge 0.0
Monoisotopic Mass 530.215
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 530.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -4.685618210526317
Inchi InChI=1S/C28H34O10/c1-17(29)35-15-23(11-21-7-9-25(37-19(3)31)27(13-21)33-5)24(16-36-18(2)30)12-22-8-10-26(38-20(4)32)28(14-22)34-6/h7-10,13-14,23-24H,11-12,15-16H2,1-6H3/t23-,24-/m0/s1
Smiles CC(=O)OC[C@H](CC1=CC(=C(C=C1)OC(=O)C)OC)[C@@H](CC2=CC(=C(C=C2)OC(=O)C)OC)COC(=O)C
Nring 2.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Breonia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Campylotropis Hirtella (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Ceropegia Dichotoma (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Crinum Moorei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Crotalaria Candicans (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Dendrobium Loddigesii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Distephanus Angulifolius (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Eria Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Eucalyptus Apodophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Eucalyptus Globulus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Glycosmis Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Gypsophila Perfoliata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Hypericum Polyanthemum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Juniperus Drupacea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Linum Usitatissimum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Mentha Cardiaca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Ononis Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Pentaclethra Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Periploca Sepium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Persicaria Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Plectranthus Myrianthus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Pterocaulon Virgatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Rhodiola Semenovii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Salvia Sessei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Sonneratia Caseolaris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Stephania Zippeliana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Tristania Conferta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 31. Outgoing r'ship FOUND_IN to/from Vernonia Cistifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 32. Outgoing r'ship FOUND_IN to/from Veronica Polita (Plant) Rel Props:Source_db:cmaup_ingredients
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