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(3S,8R,9S,10S,13R,14S,17R)-17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

PubChem CID: 68262340

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Compound Synonyms SCHEMBL12429027
Prediction Swissadme 0.0
Topological Polar Surface Area 20.2
Hydrogen Bond Donor Count 1.0
Inchi Key LGJMUZUPVCAVPU-XPPWAIOLSA-N
Fcsp3 1.0
Rotatable Bond Count 6.0
Heavy Atom Count 30.0
Compound Name (3S,8R,9S,10S,13R,14S,17R)-17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
Prediction Hob Swissadme 0.0
Exact Mass 416.402
Formal Charge 0.0
Monoisotopic Mass 416.402
Isotope Atom Count 0.0
Molecular Complexity 583.0
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 416.7
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 7.0
Iupac Name (3S,8R,9S,10S,13R,14S,17R)-17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Prediction Hob 1.0
Esol -7.269350800000001
Inchi InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20?,21?,22?,23-,24-,25+,26-,27-,28-,29+/m0/s1
Smiles CCC(CCC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
Xlogp 10.2
Defined Bond Stereocenter Count 0.0
Molecular Formula C29H52O

  • 1. Outgoing r'ship FOUND_IN to/from Achyranthes Bidentata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Alpinia Officinarum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Andrographis Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Boehmeria Nivea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Cirsium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Cistanche Deserticola (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Clematis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Cremastra Appendiculata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Cynomorium Songaricum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Daphne Genkwa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Diospyros Kaki (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Dryopteris Crassirhizoma (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Fagopyrum Dibotrys (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Gleditsia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Liquidambar Formosana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Lobelia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Nardostachys Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Paeonia Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Peucedanum Praeruptorum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Phytolacca Acinosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Plantago Depressa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Pogostemon Cablin (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Potentilla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Pseudostellaria Heterophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Rosa Laevigata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Rumex Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 31. Outgoing r'ship FOUND_IN to/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients
  • 32. Outgoing r'ship FOUND_IN to/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 33. Outgoing r'ship FOUND_IN to/from Scrophularia Ningpoensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 34. Outgoing r'ship FOUND_IN to/from Taraxacum Mongolicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 35. Outgoing r'ship FOUND_IN to/from Trichosanthes Kirilowii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 36. Outgoing r'ship FOUND_IN to/from Trichosanthes Rosthornii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 37. Outgoing r'ship FOUND_IN to/from Uncaria Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 38. Outgoing r'ship FOUND_IN to/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients
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