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[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,5S)-5-hydroxyheptan-2-yl]oxyoxan-2-yl]methyl (2S,3R)-2-ethyl-2,3-dihydroxybutanoate

PubChem CID: 162981094

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Topological Polar Surface Area 166.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 29.0
Isotope Atom Count 0.0
Molecular Complexity 503.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,5S)-5-hydroxyheptan-2-yl]oxyoxan-2-yl]methyl (2S,3R)-2-ethyl-2,3-dihydroxybutanoate
Prediction Hob 0.0
Xlogp -0.8
Molecular Formula C19H36O10
Prediction Swissadme 0.0
Inchi Key WCDGAIFTRLPECT-VQTKAQOQSA-N
Fcsp3 0.9473684210526316
Logs -1.378
Rotatable Bond Count 12.0
Logd -0.305
Compound Name [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,5S)-5-hydroxyheptan-2-yl]oxyoxan-2-yl]methyl (2S,3R)-2-ethyl-2,3-dihydroxybutanoate
Prediction Hob Swissadme 0.0
Exact Mass 424.231
Formal Charge 0.0
Monoisotopic Mass 424.231
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 424.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -1.2010194000000007
Inchi InChI=1S/C19H36O10/c1-5-12(21)8-7-10(3)28-17-16(24)15(23)14(22)13(29-17)9-27-18(25)19(26,6-2)11(4)20/h10-17,20-24,26H,5-9H2,1-4H3/t10-,11-,12+,13-,14-,15+,16-,17-,19+/m1/s1
Smiles CC[C@@H](CC[C@@H](C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)[C@](CC)([C@@H](C)O)O)O)O)O)O
Nring 1.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Achyranthes Aspera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Betula Davurica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Drimia Fugax (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Garcinia Conrauana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Microtropis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Morus Macroura (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Neopringlea Integrifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Phebalium Bilobum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Raphanus Raphanistrum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Rhizophora Mangle (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Salix Alba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Schisandra Sphaerandra (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Sesbania Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients
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