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(3S,8S,9S,10R,13R,14R,17R)-17-[(E,1R,4S)-4-ethyl-1,5-dimethyl-hex-2-enyl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

PubChem CID: 23246947

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Compound Synonyms (3S,8S,9S,10R,13R,14R,17R)-17-[(E,1R,4S)-4-ethyl-1,5-dimethyl-hex-2-enyl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
Topological Polar Surface Area 20.2
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 31.0
Isotope Atom Count 0.0
Molecular Complexity 718.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name (3S,8S,9S,10R,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
Prediction Hob 1.0
Xlogp 9.0
Molecular Formula C30H50O
Prediction Swissadme 0.0
Inchi Key HDJHBDFXQMIPJD-GXRZYGKRSA-N
Fcsp3 0.8666666666666667
Logs -6.774
Rotatable Bond Count 5.0
Logd 5.865
Compound Name (3S,8S,9S,10R,13R,14R,17R)-17-[(E,1R,4S)-4-ethyl-1,5-dimethyl-hex-2-enyl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
Prediction Hob Swissadme 0.0
Exact Mass 426.386
Formal Charge 0.0
Monoisotopic Mass 426.386
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 426.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 1.0
Esol -7.7942198000000005
Inchi InChI=1S/C30H50O/c1-8-22(20(2)3)10-9-21(4)25-11-12-26-29(25,6)18-15-27-28(5)17-14-24(31)19-23(28)13-16-30(26,27)7/h9-10,13,20-22,24-27,31H,8,11-12,14-19H2,1-7H3/b10-9+/t21-,22-,24+,25-,26-,27-,28+,29-,30+/m1/s1
Smiles CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C)C(C)C
Nring 4.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Cambagei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Arnica Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Aster Alpinus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Athanasia Dregeana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Baccharis Solieri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Berberis Crataegina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Calceolaria Thyrsiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Calophyllum Thwaitesii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Coptis Trifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Crataegus Pontica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Echinocystis Lobata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Felicia Amelloides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Haemanthus Toxicarius (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Helenium Quadridentatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Manihot Esculenta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Melaleuca Decora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Paramignya Griffithii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Phlomoides Medicinalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Podocarpus Montanus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Pteris Inaequalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Schisandra Arisanensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Senecio Polyodon (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Sophora Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
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