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,5S)-5-[(3R)-3-[(3S,5R,8S,10S,13R,14S,17R)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-2,4,4-trimethyl-1,3-dioxolane

PubChem CID: 162959269

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

ℹ️ Click here to know more about the properties
Topological Polar Surface Area 27.7
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 36.0
Isotope Atom Count 0.0
Molecular Complexity 874.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name (2R,5S)-5-[(3R)-3-[(3S,5R,8S,10S,13R,14S,17R)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-2,4,4-trimethyl-1,3-dioxolane
Prediction Hob 1.0
Xlogp 8.7
Molecular Formula C33H56O3
Prediction Swissadme 0.0
Inchi Key CIUKPPIQCHNAJV-JTLQOTSTSA-N
Fcsp3 0.9393939393939394
Logs -7.019
Rotatable Bond Count 5.0
Logd 5.955
Compound Name (2R,5S)-5-[(3R)-3-[(3S,5R,8S,10S,13R,14S,17R)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-2,4,4-trimethyl-1,3-dioxolane
Prediction Hob Swissadme 0.0
Exact Mass 500.423
Formal Charge 0.0
Monoisotopic Mass 500.423
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 500.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -8.064509600000003
Inchi InChI=1S/C33H56O3/c1-21(11-14-28-30(5,6)36-22(2)35-28)23-15-19-33(9)25-12-13-26-29(3,4)27(34-10)17-18-31(26,7)24(25)16-20-32(23,33)8/h16,21-23,25-28H,11-15,17-20H2,1-10H3/t21-,22-,23-,25-,26+,27+,28+,31-,32-,33+/m1/s1
Smiles C[C@@H]1O[C@H](C(O1)(C)C)CC[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CC=C4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC)C)C)C
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acronychia Haplophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Ammodendron Karelinii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Anacyclus Pyrethrum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Aster Tataricus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Brachylaena Perrieri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Buglossoides Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Crinum Giganteum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Cuscuta Australis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Diplotropis Ferruginea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Elettaria Cardamomum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Eucalyptus Viminalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Euphrasia Regelii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Hortonia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Julbernardia Globifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Laggera Pterodonta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Medicosma Fareana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Mentha Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Miliusa Balansae (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Mimusops Laurifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Myrrhis Odorata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Othonna Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Pentachondra Pumila (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Phagnalon Rupestre (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Phlomis Ostrowskiana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Phlox Decussata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Piliostigma Thonningii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Pimpinella Peregrina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Pinus Monticola (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Salix Petiolaris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Salvia Lanigera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 31. Outgoing r'ship FOUND_IN to/from Salvia Pisidica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 32. Outgoing r'ship FOUND_IN to/from Scutellaria Baicalensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 33. Outgoing r'ship FOUND_IN to/from Solanum Crinitum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 34. Outgoing r'ship FOUND_IN to/from Tubocapsicum Anomalum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 35. Outgoing r'ship FOUND_IN to/from Uncaria Longiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 36. Outgoing r'ship FOUND_IN to/from Ursinia Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients
Back to Browse   Back to Home