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.

[(5R,7R,8R,9R,10S,11R,13S,17S)-17-[(2S,3S,5S)-2-acetyloxy-5-[(2S)-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-11-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate

PubChem CID: 162863955

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

ℹ️ Click here to know more about the properties
Topological Polar Surface Area 112.0
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 42.0
Isotope Atom Count 0.0
Molecular Complexity 1260.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 12.0
Iupac Name [(5R,7R,8R,9R,10S,11R,13S,17S)-17-[(2S,3S,5S)-2-acetyloxy-5-[(2S)-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-11-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
Prediction Hob 0.0
Xlogp 4.5
Molecular Formula C34H48O8
Prediction Swissadme 0.0
Inchi Key WGZDJEKNKUBPEX-CTXFORJVSA-N
Fcsp3 0.7941176470588235
Logs -4.712
Rotatable Bond Count 6.0
Logd 3.281
Compound Name [(5R,7R,8R,9R,10S,11R,13S,17S)-17-[(2S,3S,5S)-2-acetyloxy-5-[(2S)-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-11-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
Prediction Hob Swissadme 0.0
Exact Mass 584.335
Formal Charge 0.0
Monoisotopic Mass 584.335
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 584.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 12.0
Total Bond Stereocenter Count 0.0
Esol -5.898150000000002
Inchi InChI=1S/C34H48O8/c1-17(35)39-26-15-24-30(3,4)25(38)12-13-32(24,7)27-21(37)16-33(8)20(10-11-23(33)34(26,27)9)19-14-22(28-31(5,6)42-28)41-29(19)40-18(2)36/h11-13,19-22,24,26-29,37H,10,14-16H2,1-9H3/t19-,20-,21+,22-,24-,26+,27+,28-,29+,32-,33-,34+/m0/s1
Smiles CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(C[C@H]3O)C)[C@@H]5C[C@H](O[C@H]5OC(=O)C)[C@H]6C(O6)(C)C)C)C
Nring 6.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Asplenium Normale (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Carpobrotus Edulis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Castanea Crenata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Centrolobium Tomentosum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Ceratophyllum Submersum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Dracocephalum Kotschyi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Lippia Carviodora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Myrica Nana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Psilostrophe Cooperi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Sideritis Tragoriganum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Solanum Jamaicense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Trifolium Alexandrinum (Plant) Rel Props:Source_db:cmaup_ingredients
Back to Browse   Back to Home