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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-acetyloxy-3-methoxybenzoate

PubChem CID: 162904596

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Topological Polar Surface Area 238.0
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 56.0
Isotope Atom Count 0.0
Molecular Complexity 1410.0
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-acetyloxy-3-methoxybenzoate
Prediction Hob 0.0
Xlogp 2.2
Molecular Formula C37H42O19
Prediction Swissadme 0.0
Inchi Key QOSYRUGCVRIMMV-QWLVXIFESA-N
Fcsp3 0.4594594594594595
Logs -4.063
Rotatable Bond Count 24.0
Logd 1.571
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-acetyloxy-3-methoxybenzoate
Prediction Hob Swissadme 0.0
Exact Mass 790.232
Formal Charge 0.0
Monoisotopic Mass 790.232
Hydrogen Bond Acceptor Count 19.0
Molecular Weight 790.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Esol -4.703060228571428
Inchi InChI=1S/C37H42O19/c1-18(38)47-16-30(32(51-21(4)41)25-9-12-27(13-10-25)49-19(2)39)55-37-35(54-24(7)44)34(53-23(6)43)33(52-22(5)42)31(56-37)17-48-36(45)26-11-14-28(50-20(3)40)29(15-26)46-8/h9-15,30-35,37H,16-17H2,1-8H3/t30-,31-,32-,33-,34+,35-,37-/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)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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