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dimethyl (1S,4aS,7S,7aS)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4,7-dicarboxylate

PubChem CID: 101673971

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Topological Polar Surface Area 161.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 29.0
Isotope Atom Count 0.0
Molecular Complexity 650.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name dimethyl (1S,4aS,7S,7aS)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4,7-dicarboxylate
Prediction Hob 0.0
Xlogp -1.2
Molecular Formula C18H26O11
Prediction Swissadme 0.0
Inchi Key KVSFLKZCIIGPEC-SVEKQWPTSA-N
Fcsp3 0.7777777777777778
Logs -0.941
Rotatable Bond Count 7.0
Logd 0.105
Compound Name dimethyl (1S,4aS,7S,7aS)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4,7-dicarboxylate
Prediction Hob Swissadme 0.0
Exact Mass 418.148
Formal Charge 0.0
Monoisotopic Mass 418.148
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 418.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -1.2412490000000014
Inchi InChI=1S/C18H26O11/c1-25-15(23)8-4-3-7-9(16(24)26-2)6-27-17(11(7)8)29-18-14(22)13(21)12(20)10(5-19)28-18/h6-8,10-14,17-22H,3-5H2,1-2H3/t7-,8+,10-,11+,12-,13+,14-,17+,18+/m1/s1
Smiles COC(=O)[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Kempeana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Aframomum Sulcatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Alhagi Persarum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Baillonella Toxisperma (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Castanopsis Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Centaurea Cana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Decaisnea Fargesii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Dendrobium Crepidatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Dendrobium Thyrsiflorum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Diospyros Buxifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Hymenaea Courbaril (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Laburnum Watereri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Montanoa Guatemalensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Polygonatum Stenophyllum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Pteris Pacifica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Senecio Variabilis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Sutherlandia Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Teucrium Lanigerum (Plant) Rel Props:Source_db:cmaup_ingredients
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