This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

[(2R,4R,4aS,4bS,6R,8aR,10R,10aR)-6,10-diacetyloxy-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-1,7-dioxo-3,4,4a,5,6,8a,9,10-octahydrophenanthren-4-yl] benzoate

PubChem CID: 162906335

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Topological Polar Surface Area 133.0
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 40.0
Isotope Atom Count 0.0
Molecular Complexity 1100.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name [(2R,4R,4aS,4bS,6R,8aR,10R,10aR)-6,10-diacetyloxy-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-1,7-dioxo-3,4,4a,5,6,8a,9,10-octahydrophenanthren-4-yl] benzoate
Prediction Hob 0.0
Xlogp 4.1
Molecular Formula C31H38O9
Prediction Swissadme 0.0
Inchi Key JTAUWRDIHHZAQG-LOIBXFFCSA-N
Fcsp3 0.5806451612903226
Logs -4.796
Rotatable Bond Count 8.0
Logd 1.919
Compound Name [(2R,4R,4aS,4bS,6R,8aR,10R,10aR)-6,10-diacetyloxy-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-1,7-dioxo-3,4,4a,5,6,8a,9,10-octahydrophenanthren-4-yl] benzoate
Prediction Hob Swissadme 0.0
Exact Mass 554.252
Formal Charge 0.0
Monoisotopic Mass 554.252
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 554.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Esol -5.4699432
Inchi InChI=1S/C31H38O9/c1-8-29(6)15-20(40-26(35)19-12-10-9-11-13-19)24-30(7)16-21(38-17(2)32)25(34)28(4,5)22(30)14-23(39-18(3)33)31(24,37)27(29)36/h8-13,20-24,37H,1,14-16H2,2-7H3/t20-,21-,22+,23-,24-,29+,30+,31+/m1/s1
Smiles CC(=O)O[C@@H]1C[C@@H]2[C@](C[C@H](C(=O)C2(C)C)OC(=O)C)([C@@H]3[C@@]1(C(=O)[C@@](C[C@H]3OC(=O)C4=CC=CC=C4)(C)C=C)O)C
Nring 4.0
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
Back to Browse   Back to Home