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(3S,4aS,10aR)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-3,6-diol

PubChem CID: 92966440

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Topological Polar Surface Area 40.5
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 22.0
Isotope Atom Count 0.0
Molecular Complexity 416.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name (3S,4aS,10aR)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-3,6-diol
Prediction Hob 1.0
Xlogp 5.2
Molecular Formula C20H30O2
Prediction Swissadme 0.0
Inchi Key PRYXPGFZVGZNBL-BOUXLOLZSA-N
Fcsp3 0.7
Logs -5.099
Rotatable Bond Count 1.0
Logd 4.371
Compound Name (3S,4aS,10aR)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-3,6-diol
Prediction Hob Swissadme 0.0
Exact Mass 302.225
Formal Charge 0.0
Monoisotopic Mass 302.225
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 302.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Esol -5.114457781818182
Inchi InChI=1S/C20H30O2/c1-12(2)15-8-13-6-7-18-19(3,4)10-14(21)11-20(18,5)16(13)9-17(15)22/h8-9,12,14,18,21-22H,6-7,10-11H2,1-5H3/t14-,18+,20+/m0/s1
Smiles CC(C)C1=C(C=C2C(=C1)CC[C@H]3[C@@]2(C[C@H](CC3(C)C)O)C)O
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 Dasymaschalon Blumei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Isodon Adenolomus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Salvia Cana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Scutellaria Albida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Senecio Fuertesii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Sideritis Cystosiphon (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Stachys Tuberifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Tylophora Atrofolliculata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Verbesina Virgata (Plant) Rel Props:Source_db:cmaup_ingredients
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