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(2S,3R,4S,5S,6R)-2-[[(3S,4R,4aS,6R)-4-ethenyl-6-methoxy-3,4,4a,5,6,8-hexahydropyrano[3,4-c]pyran-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 162878993

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Topological Polar Surface Area 127.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 26.0
Isotope Atom Count 0.0
Molecular Complexity 524.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name (2S,3R,4S,5S,6R)-2-[[(3S,4R,4aS,6R)-4-ethenyl-6-methoxy-3,4,4a,5,6,8-hexahydropyrano[3,4-c]pyran-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 1.0
Xlogp -1.3
Molecular Formula C17H26O9
Prediction Swissadme 0.0
Inchi Key JUJTUEBXXGRSJB-MTAKFWDWSA-N
Fcsp3 0.7647058823529411
Logs -1.059
Rotatable Bond Count 5.0
Logd 0.116
Compound Name (2S,3R,4S,5S,6R)-2-[[(3S,4R,4aS,6R)-4-ethenyl-6-methoxy-3,4,4a,5,6,8-hexahydropyrano[3,4-c]pyran-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 374.158
Formal Charge 0.0
Monoisotopic Mass 374.158
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 374.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -1.0247932000000004
Inchi InChI=1S/C17H26O9/c1-3-9-10-4-12(22-2)23-6-8(10)7-24-16(9)26-17-15(21)14(20)13(19)11(5-18)25-17/h3,7,9-21H,1,4-6H2,2H3/t9-,10-,11-,12-,13-,14+,15-,16+,17+/m1/s1
Smiles CO[C@H]1C[C@H]2[C@H]([C@@H](OC=C2CO1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Aulacocarpa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Anemone Flaccida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Ardisia Neriifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Aspidosperma Subincanum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Cryptocarya Aschersoniana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Eupatorium Argentinum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Guatteria Boliviana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Juniperus Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Peritassa Compta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Psiadia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Rheedia Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients
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