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methyl (4aR,10aS)-5,6-dimethoxy-1,1-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-4a-carboxylate

PubChem CID: 10761833

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Topological Polar Surface Area 44.8
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 27.0
Isotope Atom Count 0.0
Molecular Complexity 581.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name methyl (4aR,10aS)-5,6-dimethoxy-1,1-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-4a-carboxylate
Prediction Hob 1.0
Xlogp 5.7
Molecular Formula C23H32O4
Prediction Swissadme 0.0
Inchi Key YSNDSABGXVFRFW-GAJHUEQPSA-N
Fcsp3 0.6086956521739131
Logs -5.51
Rotatable Bond Count 5.0
Logd 4.848
Compound Name methyl (4aR,10aS)-5,6-dimethoxy-1,1-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-4a-carboxylate
Prediction Hob Swissadme 0.0
Exact Mass 372.23
Formal Charge 0.0
Monoisotopic Mass 372.23
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 372.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -5.549775444444445
Inchi InChI=1S/C23H32O4/c1-14(2)16-13-15-9-10-17-22(3,4)11-8-12-23(17,21(24)27-7)18(15)20(26-6)19(16)25-5/h9-10,13-14,17H,8,11-12H2,1-7H3/t17-,23+/m0/s1
Smiles CC(C)C1=C(C(=C2C(=C1)C=C[C@@H]3[C@@]2(CCCC3(C)C)C(=O)OC)OC)OC
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acer Pictum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Achyrocline Bogotensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Alstonia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Aspilia Hispida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Chamaemelum Fuscatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Cynanchum Auriculatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Dalea Versicolor (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Dasymaschalon Blumei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Isodon Adenolomus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Salvia Cana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Scutellaria Albida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Senecio Fuertesii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Sideritis Cystosiphon (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Stachys Tuberifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Tylophora Atrofolliculata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Verbesina Virgata (Plant) Rel Props:Source_db:cmaup_ingredients
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