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[(2R,3R,4S)-6-acetyloxy-4-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate

PubChem CID: 13831738

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Prediction Swissadme 0.0
Topological Polar Surface Area 124.0
Hydrogen Bond Donor Count 0.0
Inchi Key ISYNGIHUXCEJCI-ZKOMGTKCSA-N
Fcsp3 0.4285714285714285
Rotatable Bond Count 13.0
Heavy Atom Count 38.0
Compound Name [(2R,3R,4S)-6-acetyloxy-4-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate
Prediction Hob Swissadme 0.0
Exact Mass 528.2
Formal Charge 0.0
Monoisotopic Mass 528.2
Isotope Atom Count 0.0
Molecular Complexity 843.0
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 528.5
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 3.0
Iupac Name [(2R,3R,4S)-6-acetyloxy-4-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Prediction Hob 1.0
Esol -4.6410190105263185
Inchi InChI=1S/C28H32O10/c1-15(29)35-13-21-9-20-11-26(34-6)27(38-18(4)32)12-22(20)28(23(21)14-36-16(2)30)19-7-8-24(37-17(3)31)25(10-19)33-5/h7-8,10-12,21,23,28H,9,13-14H2,1-6H3/t21-,23-,28-/m0/s1
Smiles CC(=O)OC[C@@H]1CC2=CC(=C(C=C2[C@@H]([C@H]1COC(=O)C)C3=CC(=C(C=C3)OC(=O)C)OC)OC(=O)C)OC
Xlogp 3.4
Defined Bond Stereocenter Count 0.0
Molecular Formula C28H32O10

  • 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 Glycosmis Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Gypsophila Perfoliata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Hypericum Polyanthemum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Juniperus Drupacea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Mentha Cardiaca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Ononis Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Pentaclethra Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Periploca Sepium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Plectranthus Myrianthus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Pterocaulon Virgatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Rhodiola Semenovii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Salvia Sessei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Sonneratia Caseolaris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Stephania Zippeliana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Tristania Conferta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Vernonia Cistifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Veronica Polita (Plant) Rel Props:Source_db:cmaup_ingredients
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