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(1S,2R,5R,6S,7S,8S,10R)-6-hydroxy-2-ethoxy-4-oxopseudoguai-11(13)-en-12,8-olide

PubChem CID: 54669753

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Compound Synonyms CHEBI:69329, (1S,2R,5R,6S,7S,8S,10R)-6-hydroxy-2-ethoxy-4-oxopseudoguai-11(13)-en-12,8-olide, CHEMBL1911132, DTXSID701106848, Q27137671, (3aS,4S,4aR,7R,7aS,8R,9aS)-7-ethoxy-4-hydroxy-4a,8-dimethyl-3-methylidenedecahydroazuleno[6,5-b]furan-2,5-dione, (3aS,4S,4aR,7R,7aS,8R,9aS)-7-Ethoxydecahydro-4-hydroxy-4a,8-dimethyl-3-methyleneazuleno[6,5-b]furan-2,5-dione, 1333396-71-6
Topological Polar Surface Area 72.8
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 22.0
Isotope Atom Count 0.0
Molecular Complexity 527.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name (3aS,5R,5aS,6R,8aR,9S,9aS)-6-ethoxy-9-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione
Prediction Hob 1.0
Xlogp 1.1
Molecular Formula C17H24O5
Prediction Swissadme 1.0
Inchi Key YXYLQALWYQEJAY-LAMAJPJRSA-N
Fcsp3 0.7647058823529411
Logs -3.128
Rotatable Bond Count 2.0
Logd 1.997
Compound Name (1S,2R,5R,6S,7S,8S,10R)-6-hydroxy-2-ethoxy-4-oxopseudoguai-11(13)-en-12,8-olide
Prediction Hob Swissadme 1.0
Exact Mass 308.162
Formal Charge 0.0
Monoisotopic Mass 308.162
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 308.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Esol -2.2877188
Inchi InChI=1S/C17H24O5/c1-5-21-11-7-12(18)17(4)14(11)8(2)6-10-13(15(17)19)9(3)16(20)22-10/h8,10-11,13-15,19H,3,5-7H2,1-2,4H3/t8-,10+,11-,13-,14-,15+,17-/m1/s1
Smiles CCO[C@@H]1CC(=O)[C@@]2([C@@H]1[C@@H](C[C@H]3[C@H]([C@@H]2O)C(=C)C(=O)O3)C)C
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Fritillaria Hupehensis (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Inula Britannica (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Inula Cappa (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Inula Cuspidata (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Inula Eupatorioides (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Inula Falconeri (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Inula Grandis (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Inula Grantioides (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Inula Helenium (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Inula Hupehensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Inula Japonica (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Inula Magnifica (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Inula Nervosa (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Inula Obtusifolia (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Inula Racemosa (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Inula Rhizocephala (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Inula Royleana (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Inula Salsoloides (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Inula Thapsoides (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Trixis Inula (Plant) Rel Props:Reference:
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