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[(1S,4aS,7R,7aS)-7-(acetyloxymethyl)-7-hydroxy-4-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate

PubChem CID: 101316457

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Topological Polar Surface Area 181.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 35.0
Isotope Atom Count 0.0
Molecular Complexity 784.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name [(1S,4aS,7R,7aS)-7-(acetyloxymethyl)-7-hydroxy-4-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate
Prediction Hob 0.0
Xlogp -1.2
Molecular Formula C23H36O12
Prediction Swissadme 0.0
Inchi Key YYQCJTVJAARIPW-VRYXWLBUSA-N
Fcsp3 0.8260869565217391
Logs -2.384
Rotatable Bond Count 11.0
Logd 0.071
Compound Name [(1S,4aS,7R,7aS)-7-(acetyloxymethyl)-7-hydroxy-4-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate
Prediction Hob Swissadme 0.0
Exact Mass 504.221
Formal Charge 0.0
Monoisotopic Mass 504.221
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 504.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -1.498679800000001
Inchi InChI=1S/C23H36O12/c1-11(2)6-16(26)35-21-17-14(4-5-23(17,30)10-33-12(3)25)13(8-31-21)9-32-22-20(29)19(28)18(27)15(7-24)34-22/h8,11,14-15,17-22,24,27-30H,4-7,9-10H2,1-3H3/t14-,15-,17-,18-,19-,20-,21+,22-,23+/m1/s1
Smiles CC(C)CC(=O)O[C@H]1[C@H]2[C@H](CC[C@@]2(COC(=O)C)O)C(=CO1)CO[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 Artemisia Pedemontana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Dracocephalum Moldavica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Eucalyptus Kitsoni (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Eucalyptus Rubida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Eurya Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Helichrysum Dendroideum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Juniperus Formosana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Mucuna Urens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Murdannia Triquetra (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Notholaena Lemmonii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Phlomis Nissolii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Stephania Sasakii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Styrax Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Tanacetum Balsamitoides (Plant) Rel Props:Source_db:cmaup_ingredients
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