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[(2R,3R)-3-(benzoyloxymethyl)-4-(4-hydroxy-3-methoxyphenyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]butyl] benzoate

PubChem CID: 163028188

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Topological Polar Surface Area 112.0
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 42.0
Isotope Atom Count 0.0
Molecular Complexity 807.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name [(2R,3R)-3-(benzoyloxymethyl)-4-(4-hydroxy-3-methoxyphenyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]butyl] benzoate
Prediction Hob 0.0
Xlogp 7.0
Molecular Formula C34H34O8
Prediction Swissadme 0.0
Inchi Key XDDSQSSDBMRHJP-NSOVKSMOSA-N
Fcsp3 0.2352941176470588
Logs -4.596
Rotatable Bond Count 15.0
Logd 4.779
Compound Name [(2R,3R)-3-(benzoyloxymethyl)-4-(4-hydroxy-3-methoxyphenyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]butyl] benzoate
Prediction Hob Swissadme 0.0
Exact Mass 570.225
Formal Charge 0.0
Monoisotopic Mass 570.225
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 570.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -7.208212742857145
Inchi InChI=1S/C34H34O8/c1-39-31-16-14-23(19-30(31)36)17-27(21-41-33(37)25-9-5-3-6-10-25)28(18-24-13-15-29(35)32(20-24)40-2)22-42-34(38)26-11-7-4-8-12-26/h3-16,19-20,27-28,35-36H,17-18,21-22H2,1-2H3/t27-,28-/m0/s1
Smiles COC1=C(C=C(C=C1)C[C@@H](COC(=O)C2=CC=CC=C2)[C@@H](CC3=CC(=C(C=C3)O)OC)COC(=O)C4=CC=CC=C4)O
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Achillea Micrantha (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Bidens Cernua (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Citrus Hybr (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Crucianella Maritima (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Euphorbia Cheiradenia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Iris Pallida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Kadsura Heteroclita (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Maytenus Apurimacensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Pentzia Calva (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Plazia Daphnoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Solidago Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Symphonia Globulifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Tetracera Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients
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