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.

[(1S,2S,3R,4S,5S,7S,9R,10R,12R,15S,16S,17S)-4,9-diacetyloxy-3-benzoyloxy-5,10,15-trihydroxy-2,6,6,12-tetramethyl-11,13-dioxatetracyclo[8.7.0.02,7.012,16]heptadecan-17-yl] benzoate

PubChem CID: 10963538

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

ℹ️ Click here to know more about the properties
Topological Polar Surface Area 184.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 50.0
Isotope Atom Count 0.0
Molecular Complexity 1320.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 12.0
Iupac Name [(1S,2S,3R,4S,5S,7S,9R,10R,12R,15S,16S,17S)-4,9-diacetyloxy-3-benzoyloxy-5,10,15-trihydroxy-2,6,6,12-tetramethyl-11,13-dioxatetracyclo[8.7.0.02,7.012,16]heptadecan-17-yl] benzoate
Prediction Hob 0.0
Xlogp 3.5
Molecular Formula C37H44O13
Prediction Swissadme 0.0
Inchi Key GXKFNMIKBKSMLQ-UPAQOOKSSA-N
Fcsp3 0.5675675675675675
Logs -3.996
Rotatable Bond Count 10.0
Logd 2.367
Compound Name [(1S,2S,3R,4S,5S,7S,9R,10R,12R,15S,16S,17S)-4,9-diacetyloxy-3-benzoyloxy-5,10,15-trihydroxy-2,6,6,12-tetramethyl-11,13-dioxatetracyclo[8.7.0.02,7.012,16]heptadecan-17-yl] benzoate
Prediction Hob Swissadme 0.0
Exact Mass 696.278
Formal Charge 0.0
Monoisotopic Mass 696.278
Hydrogen Bond Acceptor Count 13.0
Molecular Weight 696.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 12.0
Total Bond Stereocenter Count 0.0
Esol -5.913925200000001
Inchi InChI=1S/C37H44O13/c1-19(38)46-25-17-24-34(3,4)30(41)28(47-20(2)39)31(49-33(43)22-15-11-8-12-16-22)35(24,5)29-27(48-32(42)21-13-9-7-10-14-21)26-23(40)18-45-36(26,6)50-37(25,29)44/h7-16,23-31,40-41,44H,17-18H2,1-6H3/t23-,24+,25-,26+,27-,28+,29-,30-,31+,35+,36-,37+/m1/s1
Smiles CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@]1(O[C@@]4([C@H]([C@H]3OC(=O)C5=CC=CC=C5)[C@@H](CO4)O)C)O)([C@H]([C@H]([C@H](C2(C)C)O)OC(=O)C)OC(=O)C6=CC=CC=C6)C
Nring 6.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Angelica Ursina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Ardisia Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Chlorophytum Malayense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Clausena Indica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Empetrum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Ephedra Lomatolepis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Euonymus Maackii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Gentiana Olivieri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Gnetum Cleistostachyum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Jateorhiza Palmata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Lindera Umbellata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Maytenus Guianensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Morus Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Nicotiana Gossei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Orthosiphon Stamineus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Phleum Africanum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Picradeniopsis Oppositifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Pinus Halepensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Pinus Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Pterocaulon Rugosum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Salvia Prionitis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Satureja Montana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Saussurea Triangulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Senecio Grandiflorus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Stephania Succifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Stevia Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Tetraria Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Teucrium Alyssifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Vernonia Serratuloides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Zephyranthes Carinata (Plant) Rel Props:Source_db:cmaup_ingredients
Back to Browse   Back to Home