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,5R,6R,8aR,10R,10aR)-6,10-diacetyloxy-5-benzoyloxy-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: 10055285

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

ℹ️ Click here to know more about the properties
Topological Polar Surface Area 160.0
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 49.0
Isotope Atom Count 0.0
Molecular Complexity 1370.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name [(2R,4R,4aS,4bS,5R,6R,8aR,10R,10aR)-6,10-diacetyloxy-5-benzoyloxy-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 5.4
Molecular Formula C38H42O11
Prediction Swissadme 0.0
Inchi Key DCFZKBTZZMFTED-ZHKQRIMUSA-N
Fcsp3 0.4736842105263157
Logs -4.701
Rotatable Bond Count 11.0
Logd 2.357
Compound Name [(2R,4R,4aS,4bS,5R,6R,8aR,10R,10aR)-6,10-diacetyloxy-5-benzoyloxy-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 674.273
Formal Charge 0.0
Monoisotopic Mass 674.273
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 674.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -6.88063108979592
Inchi InChI=1S/C38H42O11/c1-8-36(6)20-25(48-32(42)23-15-11-9-12-16-23)29-37(7)26(19-27(46-21(2)39)38(29,45)34(36)44)35(4,5)30(41)28(47-22(3)40)31(37)49-33(43)24-17-13-10-14-18-24/h8-18,25-29,31,45H,1,19-20H2,2-7H3/t25-,26+,27-,28+,29-,31+,36+,37+,38+/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(=O)C2(C)C)OC(=O)C)OC(=O)C5=CC=CC=C5)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
Back to Browse   Back to Home