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

PubChem CID: 101673969

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Topological Polar Surface Area 262.0
Hydrogen Bond Donor Count 9.0
Heavy Atom Count 38.0
Isotope Atom Count 0.0
Molecular Complexity 897.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 14.0
Iupac Name (1S,4aS,7S,7aS)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-carboxylic acid
Prediction Hob 0.0
Xlogp -3.6
Molecular Formula C22H32O16
Prediction Swissadme 0.0
Inchi Key QRQZCZAAURIHIG-HXNDVIFYSA-N
Fcsp3 0.8181818181818182
Logs -0.643
Rotatable Bond Count 8.0
Logd -0.5
Compound Name (1S,4aS,7S,7aS)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 552.169
Formal Charge 0.0
Monoisotopic Mass 552.169
Hydrogen Bond Acceptor Count 16.0
Molecular Weight 552.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 14.0
Total Bond Stereocenter Count 0.0
Esol -0.45678840000000154
Inchi InChI=1S/C22H32O16/c23-3-9-12(25)14(27)16(29)21(35-9)37-19(33)8-5-34-20(11-6(8)1-2-7(11)18(31)32)38-22-17(30)15(28)13(26)10(4-24)36-22/h5-7,9-17,20-30H,1-4H2,(H,31,32)/t6-,7+,9-,10-,11+,12-,13-,14+,15+,16-,17-,20+,21+,22+/m1/s1
Smiles C1C[C@@H]([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)O
Nring 4.0
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 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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