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

PubChem CID: 102448008

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Topological Polar Surface Area 146.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 24.0
Isotope Atom Count 0.0
Molecular Complexity 416.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl (2S,3R)-2-ethyl-2,3-dihydroxybutanoate
Nih Violation False
Prediction Hob 0.0
Xlogp -1.4
Is Pains False
Molecular Formula C15H28O9
Prediction Swissadme 0.0
Inchi Key IEBUCRGBNOQXDE-JPJORWPYSA-N
Fcsp3 0.9333333333333332
Rotatable Bond Count 8.0
Compound Name [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl (2S,3R)-2-ethyl-2,3-dihydroxybutanoate
Prediction Hob Swissadme 0.0
Exact Mass 352.173
Formal Charge 0.0
Brenk Violation False
Monoisotopic Mass 352.173
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 352.38
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Esol -0.6273560000000002
Inchi InChI=1S/C15H28O9/c1-5-15(21,8(4)16)14(20)22-6-9-10(17)11(18)12(19)13(24-9)23-7(2)3/h7-13,16-19,21H,5-6H2,1-4H3/t8-,9-,10-,11+,12-,13-,15+/m1/s1
Smiles CC[C@]([C@@H](C)O)(C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(C)C)O)O)O)O
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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