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[(3S,4aS,10aS)-6-acetyloxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-3-yl] acetate

PubChem CID: 13966149

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Topological Polar Surface Area 52.6
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 28.0
Isotope Atom Count 0.0
Molecular Complexity 610.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name [(3S,4aS,10aS)-6-acetyloxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-3-yl] acetate
Prediction Hob 0.0
Xlogp 5.9
Molecular Formula C24H34O4
Prediction Swissadme 0.0
Inchi Key MRGDJPFVNJZZIO-JKFKMHIGSA-N
Fcsp3 0.6666666666666666
Logs -6.33
Rotatable Bond Count 5.0
Logd 4.122
Compound Name [(3S,4aS,10aS)-6-acetyloxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-3-yl] acetate
Prediction Hob Swissadme 0.0
Exact Mass 386.246
Formal Charge 0.0
Monoisotopic Mass 386.246
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 386.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Esol -5.756869828571429
Inchi InChI=1S/C24H34O4/c1-14(2)19-10-17-8-9-22-23(5,6)12-18(27-15(3)25)13-24(22,7)20(17)11-21(19)28-16(4)26/h10-11,14,18,22H,8-9,12-13H2,1-7H3/t18-,22-,24+/m0/s1
Smiles CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(C[C@H](CC3(C)C)OC(=O)C)C)OC(=O)C
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 Aspilia Hispida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Chamaemelum Fuscatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Cynanchum Auriculatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Dalea Versicolor (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Dasymaschalon Blumei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Salvia Cana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Scutellaria Albida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Senecio Fuertesii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Sideritis Cystosiphon (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Stachys Tuberifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Tylophora Atrofolliculata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Verbesina Virgata (Plant) Rel Props:Source_db:cmaup_ingredients
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