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

PubChem CID: 162859760

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Topological Polar Surface Area 177.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 47.0
Isotope Atom Count 0.0
Molecular Complexity 1250.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 11.0
Iupac Name [(2S,3S,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-10-acetyloxy-5-benzoyloxy-3-ethenyl-2,6,7,10a-tetrahydroxy-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 3.7
Molecular Formula C36H42O11
Prediction Swissadme 0.0
Inchi Key RGGORDDXSRRICW-NODAQGMESA-N
Fcsp3 0.5
Logs -3.392
Rotatable Bond Count 9.0
Logd 1.341
Compound Name [(2S,3S,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-10-acetyloxy-5-benzoyloxy-3-ethenyl-2,6,7,10a-tetrahydroxy-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 650.273
Formal Charge 0.0
Monoisotopic Mass 650.273
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 650.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Esol -5.800406370212768
Inchi InChI=1S/C36H42O11/c1-7-22-26(46-30(40)20-14-10-8-11-15-20)27-34(5)23(18-24(45-19(2)37)36(27,44)32(42)35(22,6)43)33(3,4)28(39)25(38)29(34)47-31(41)21-16-12-9-13-17-21/h7-17,22-29,38-39,43-44H,1,18H2,2-6H3/t22-,23-,24+,25-,26+,27+,28+,29-,34-,35-,36-/m0/s1
Smiles CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C(=O)[C@@]([C@H]([C@H]3OC(=O)C4=CC=CC=C4)C=C)(C)O)O)([C@H]([C@H]([C@H](C2(C)C)O)O)OC(=O)C5=CC=CC=C5)C
Nring 10.0
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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