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[(2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-10-acetyloxy-6-benzoyloxy-2-ethenyl-5,7,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate

PubChem CID: 162879379

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Topological Polar Surface Area 157.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 46.0
Isotope Atom Count 0.0
Molecular Complexity 1220.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name [(2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-10-acetyloxy-6-benzoyloxy-2-ethenyl-5,7,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate
Prediction Hob 0.0
Xlogp 4.7
Molecular Formula C36H42O10
Prediction Swissadme 0.0
Inchi Key WCKILHACJWNDQD-KXWDHPLKSA-N
Fcsp3 0.5
Logs -4.467
Rotatable Bond Count 9.0
Logd 2.61
Compound Name [(2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-10-acetyloxy-6-benzoyloxy-2-ethenyl-5,7,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate
Prediction Hob Swissadme 0.0
Exact Mass 634.278
Formal Charge 0.0
Monoisotopic Mass 634.278
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 634.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -6.3479198782608695
Inchi InChI=1S/C36H42O10/c1-7-34(5)19-23(45-30(40)21-14-10-8-11-15-21)27-35(6)24(18-25(44-20(2)37)36(27,43)32(34)42)33(3,4)28(38)26(29(35)39)46-31(41)22-16-12-9-13-17-22/h7-17,23-29,38-39,43H,1,18-19H2,2-6H3/t23-,24+,25-,26+,27-,28-,29+,34+,35+,36+/m1/s1
Smiles CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C(=O)[C@@](C[C@H]3OC(=O)C4=CC=CC=C4)(C)C=C)O)([C@H]([C@H]([C@H](C2(C)C)O)OC(=O)C5=CC=CC=C5)O)C
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Asplenium Nidus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Astragalus Inopinatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Celmisia Petriei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Cirsium Helenioides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Clusia Torresii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Ferula Assa-Foetida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Handroanthus Guayacan (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Orthosiphon Aristatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Populus Tremula (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Primula Veris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Senecio Integerrimus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Ulmus Laciniata (Plant) Rel Props:Source_db:cmaup_ingredients
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