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[(2R,3S,4S,5R,6R)-6-[(2S,3R)-3-cyanobutan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2S,3R)-2-ethyl-2,3-dihydroxybutanoate

PubChem CID: 102448004

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Topological Polar Surface Area 170.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 27.0
Isotope Atom Count 0.0
Molecular Complexity 550.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name [(2R,3S,4S,5R,6R)-6-[(2S,3R)-3-cyanobutan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2S,3R)-2-ethyl-2,3-dihydroxybutanoate
Prediction Hob 0.0
Xlogp -1.5
Molecular Formula C17H29NO9
Prediction Swissadme 0.0
Inchi Key ZPCZUCCAEZBWFU-RPVXCLAVSA-N
Fcsp3 0.8823529411764706
Logs -1.237
Rotatable Bond Count 9.0
Logd -0.627
Compound Name [(2R,3S,4S,5R,6R)-6-[(2S,3R)-3-cyanobutan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2S,3R)-2-ethyl-2,3-dihydroxybutanoate
Prediction Hob Swissadme 0.0
Exact Mass 391.184
Formal Charge 0.0
Monoisotopic Mass 391.184
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 391.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -0.7340854000000003
Inchi InChI=1S/C17H29NO9/c1-5-17(24,10(4)19)16(23)25-7-11-12(20)13(21)14(22)15(27-11)26-9(3)8(2)6-18/h8-15,19-22,24H,5,7H2,1-4H3/t8-,9+,10-,11-,12-,13+,14-,15-,17+/m1/s1
Smiles CC[C@]([C@@H](C)O)(C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H](C)[C@H](C)C#N)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 Schisandra Sphaerandra (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Sesbania Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients
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