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[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1R,2R)-1,3-diacetyloxy-1-(4-acetyloxyphenyl)propan-2-yl]oxyoxan-2-yl]methyl 4-acetyloxybenzoate

PubChem CID: 162894301

Connections displayed (default: 10).
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Topological Polar Surface Area 229.0
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 54.0
Isotope Atom Count 0.0
Molecular Complexity 1350.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1R,2R)-1,3-diacetyloxy-1-(4-acetyloxyphenyl)propan-2-yl]oxyoxan-2-yl]methyl 4-acetyloxybenzoate
Prediction Hob 0.0
Xlogp 2.2
Molecular Formula C36H40O18
Prediction Swissadme 0.0
Inchi Key HVFAYQFSPOIJJU-XNMSTGIWSA-N
Fcsp3 0.4444444444444444
Logs -4.125
Rotatable Bond Count 23.0
Logd 1.569
Compound Name [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1R,2R)-1,3-diacetyloxy-1-(4-acetyloxyphenyl)propan-2-yl]oxyoxan-2-yl]methyl 4-acetyloxybenzoate
Prediction Hob Swissadme 0.0
Exact Mass 760.221
Formal Charge 0.0
Monoisotopic Mass 760.221
Hydrogen Bond Acceptor Count 18.0
Molecular Weight 760.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Esol -4.607672044444446
Inchi InChI=1S/C36H40O18/c1-18(37)45-16-29(31(49-21(4)40)25-8-12-27(13-9-25)47-19(2)38)53-36-34(52-24(7)43)33(51-23(6)42)32(50-22(5)41)30(54-36)17-46-35(44)26-10-14-28(15-11-26)48-20(3)39/h8-15,29-34,36H,16-17H2,1-7H3/t29-,30-,31-,32-,33+,34-,36-/m1/s1
Smiles CC(=O)OC[C@H]([C@@H](C1=CC=C(C=C1)OC(=O)C)OC(=O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC=C(C=C3)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Achyranthes Obtusifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Achyrocline Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Alhagi Maurorum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Allium Angulosum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Anemone Thalictroides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Desmodium Pulchellu (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Erythrophleum Chlorostachys (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Goniothalamus Dolichocarpus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Guettarda Platypoda (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Helicia Nilagirica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Lobelia Inflata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Phaleria Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Picea Jezoensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Pistacia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Pulicaria Insignis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Sapium Indicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Taxus Mairei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Tecoma Undulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Vernonia Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients
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