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(1S,4aS,7S,7aS)-7-methoxycarbonyl-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-carboxylic acid

PubChem CID: 101673972

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Topological Polar Surface Area 172.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 28.0
Isotope Atom Count 0.0
Molecular Complexity 635.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name (1S,4aS,7S,7aS)-7-methoxycarbonyl-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-carboxylic acid
Prediction Hob 0.0
Xlogp -1.5
Molecular Formula C17H24O11
Prediction Swissadme 0.0
Inchi Key PQZHRNHSIAKVKG-JACXBSBZSA-N
Fcsp3 0.7647058823529411
Logs -0.888
Rotatable Bond Count 6.0
Logd -0.388
Compound Name (1S,4aS,7S,7aS)-7-methoxycarbonyl-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-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 404.132
Formal Charge 0.0
Monoisotopic Mass 404.132
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 404.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -1.0123816000000012
Inchi InChI=1S/C17H24O11/c1-25-15(24)7-3-2-6-8(14(22)23)5-26-16(10(6)7)28-17-13(21)12(20)11(19)9(4-18)27-17/h5-7,9-13,16-21H,2-4H2,1H3,(H,22,23)/t6-,7+,9-,10+,11-,12+,13-,16+,17+/m1/s1
Smiles COC(=O)[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)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 Baillonella Toxisperma (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Castanopsis Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Centaurea Cana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Decaisnea Fargesii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Dendrobium Crepidatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Dendrobium Thyrsiflorum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Diospyros Buxifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Hymenaea Courbaril (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Laburnum Watereri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Montanoa Guatemalensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Polygonatum Stenophyllum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Pteris Pacifica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Senecio Variabilis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Sutherlandia Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Teucrium Lanigerum (Plant) Rel Props:Source_db:cmaup_ingredients
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