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(2S,4S,4aS,5R,6S,8aR,9aR)-2,4,9a-trimethoxy-3,4a,5-trimethyl-2,4,5,6,7,8,8a,9-octahydrobenzo[f][1]benzofuran-6-ol

PubChem CID: 15381666

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Topological Polar Surface Area 57.2
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 23.0
Isotope Atom Count 0.0
Molecular Complexity 504.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name (2S,4S,4aS,5R,6S,8aR,9aR)-2,4,9a-trimethoxy-3,4a,5-trimethyl-2,4,5,6,7,8,8a,9-octahydrobenzo[f][1]benzofuran-6-ol
Prediction Hob 1.0
Xlogp 1.0
Molecular Formula C18H30O5
Prediction Swissadme 1.0
Inchi Key CLQUNRBWTPVVAG-MVXOUDMRSA-N
Fcsp3 0.8888888888888888
Logs -3.023
Rotatable Bond Count 3.0
Logd 2.803
Compound Name (2S,4S,4aS,5R,6S,8aR,9aR)-2,4,9a-trimethoxy-3,4a,5-trimethyl-2,4,5,6,7,8,8a,9-octahydrobenzo[f][1]benzofuran-6-ol
Prediction Hob Swissadme 1.0
Exact Mass 326.209
Formal Charge 0.0
Monoisotopic Mass 326.209
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 326.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Esol -2.2706846
Inchi InChI=1S/C18H30O5/c1-10-14-15(20-4)17(3)11(2)13(19)8-7-12(17)9-18(14,22-6)23-16(10)21-5/h11-13,15-16,19H,7-9H2,1-6H3/t11-,12+,13-,15+,16-,17+,18+/m0/s1
Smiles C[C@H]1[C@H](CC[C@H]2[C@@]1([C@@H](C3=C([C@H](O[C@@]3(C2)OC)OC)C)OC)C)O
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Armata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Adonis Sutchuenensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Astragalus Ernestii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Berneuxia Thibetica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Bongardia Chrysogonum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Eragrostis Curvula (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Fritillaria Meleagris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Isophysis Tasmanica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Lonchocarpus Laxiflorus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Matricaria Matricarioides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Metasequoia Glyptostroboides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Petasites Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Plantago Lundborgii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Sideritis Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Solanum Pseudoquina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Triadica Sebifera (Plant) Rel Props:Source_db:cmaup_ingredients
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