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(3S,4S,5R)-4-[(3R)-3-hydroxy-2-oxo-3-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one

PubChem CID: 44566366

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Compound Synonyms CHEMBL494054
Topological Polar Surface Area 141.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 37.0
Isotope Atom Count 0.0
Molecular Complexity 1050.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 12.0
Iupac Name (3S,4S,5R)-4-[(3R)-3-hydroxy-2-oxo-3-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one
Prediction Hob 0.0
Xlogp 0.9
Molecular Formula C29H42O8
Prediction Swissadme 0.0
Inchi Key RTGDGVVYWQUBLM-ROUKFCEHSA-N
Fcsp3 0.8275862068965517
Logs -4.007
Rotatable Bond Count 4.0
Logd 0.989
Compound Name (3S,4S,5R)-4-[(3R)-3-hydroxy-2-oxo-3-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one
Prediction Hob Swissadme 0.0
Exact Mass 518.288
Formal Charge 0.0
Monoisotopic Mass 518.288
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 518.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 12.0
Total Bond Stereocenter Count 0.0
Esol -3.390111400000001
Inchi InChI=1S/C29H42O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-23,31-32,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17-,19-,21+,22-,23-,26+,27+,28+,29+/m0/s1
Smiles C[C@H]1[C@@H]([C@H](OC1=O)C)CC(=O)[C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aconitum Pendulum (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Ajuga Australis (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Ajuga Bracteosa (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Ajuga Chamaepitys (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Ajuga Ciliata (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Ajuga Decumbens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Ajuga Forrestii (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Ajuga Genevensis (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Ajuga Integrifolia (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Ajuga Lupulina (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Ajuga Macrocarpa (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Ajuga Macrosperma (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Ajuga Nipponensis (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Ajuga Parviflora (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Ajuga Remota (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Ajuga Reptans (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Ajuga Spectabilis (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Ajuga Taiwanensis (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Arnebia Decumbens (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Cochlospermum Religiosum (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Cochlospermum Vitifolium (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Corbichonia Decumbens (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Corydalis Decumbens (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Gnetum Cleistostachyum (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Gnetum Edule (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Gnetum Gnemon (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Gnetum Gnemonoides (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Gnetum Latifolium (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Gnetum Montanum (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Gnetum Parvifolium (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Gnetum Pendulum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Gnetum Scandens (Plant) Rel Props:Reference:
  • 33. Outgoing r'ship FOUND_IN to/from Gnetum Ula (Plant) Rel Props:Reference:
  • 34. Outgoing r'ship FOUND_IN to/from Hypecoum Pendulum (Plant) Rel Props:Reference:
  • 35. Outgoing r'ship FOUND_IN to/from Indigofera Linnaei (Plant) Rel Props:Reference:
  • 36. Outgoing r'ship FOUND_IN to/from Ophioglossum Pendulum (Plant) Rel Props:Reference:
  • 37. Outgoing r'ship FOUND_IN to/from Urochloa Decumbens (Plant) Rel Props:Reference:
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