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[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[4-[(methoxycarbonylamino)methyl]phenoxy]-2-methyloxan-3-yl] acetate

PubChem CID: 162976227

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Topological Polar Surface Area 124.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 26.0
Isotope Atom Count 0.0
Molecular Complexity 479.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[4-[(methoxycarbonylamino)methyl]phenoxy]-2-methyloxan-3-yl] acetate
Prediction Hob 1.0
Xlogp 0.4
Molecular Formula C17H23NO8
Prediction Swissadme 1.0
Inchi Key RHLFBIFJRZNCRZ-SQSOSVTJSA-N
Fcsp3 0.5294117647058824
Logs -2.355
Rotatable Bond Count 7.0
Logd 0.843
Compound Name [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[4-[(methoxycarbonylamino)methyl]phenoxy]-2-methyloxan-3-yl] acetate
Prediction Hob Swissadme 1.0
Exact Mass 369.142
Formal Charge 0.0
Monoisotopic Mass 369.142
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 369.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -2.3932632307692314
Inchi InChI=1S/C17H23NO8/c1-9-15(25-10(2)19)13(20)14(21)16(24-9)26-12-6-4-11(5-7-12)8-18-17(22)23-3/h4-7,9,13-16,20-21H,8H2,1-3H3,(H,18,22)/t9-,13-,14-,15-,16-/m1/s1
Smiles C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC2=CC=C(C=C2)CNC(=O)OC)O)O)OC(=O)C
Nring 2.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Excoecaria Acerifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Garrya Laurifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Goupia Glabra (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Helipterum Gnaphaloides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Laggera Alata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Medinilla Magnifica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Mesua Ferrea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Monopteryx Uaucu (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Moringa Oleifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Onobrychis Bobrovii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Papaver Persicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Petteria Ramentacea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Senecio Cathcartensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Sequoia Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Trifolium Strepens (Plant) Rel Props:Source_db:cmaup_ingredients
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