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(2R,4aS,5R,6aR,6bR,8aR,12aR,14aS,14bR)-2,5,6b,9,9,12a,14a-heptamethyl-10-oxo-1,3,4,4a,5,6a,7,8,8a,11,12,13,14,14b-tetradecahydropicene-2-carboxylic acid

PubChem CID: 163012575

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Topological Polar Surface Area 54.4
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 33.0
Isotope Atom Count 0.0
Molecular Complexity 916.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name (2R,4aS,5R,6aR,6bR,8aR,12aR,14aS,14bR)-2,5,6b,9,9,12a,14a-heptamethyl-10-oxo-1,3,4,4a,5,6a,7,8,8a,11,12,13,14,14b-tetradecahydropicene-2-carboxylic acid
Prediction Hob 1.0
Xlogp 7.3
Molecular Formula C30H46O3
Prediction Swissadme 0.0
Inchi Key FQLHSEFQQDKPLB-QWNWVFDISA-N
Fcsp3 0.8666666666666667
Logs -4.988
Rotatable Bond Count 1.0
Logd 4.179
Compound Name (2R,4aS,5R,6aR,6bR,8aR,12aR,14aS,14bR)-2,5,6b,9,9,12a,14a-heptamethyl-10-oxo-1,3,4,4a,5,6a,7,8,8a,11,12,13,14,14b-tetradecahydropicene-2-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 454.345
Formal Charge 0.0
Monoisotopic Mass 454.345
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 454.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -7.160609000000002
Inchi InChI=1S/C30H46O3/c1-18-16-23-28(5,20-17-27(4,25(32)33)12-8-19(18)20)13-10-22-29(6)15-11-24(31)26(2,3)21(29)9-14-30(22,23)7/h16,18-22H,8-15,17H2,1-7H3,(H,32,33)/t18-,19-,20+,21-,22+,27+,28-,29-,30+/m0/s1
Smiles C[C@H]1C=C2[C@@]3(CC[C@@H]4[C@@]([C@H]3CC[C@]2([C@H]5[C@H]1CC[C@@](C5)(C)C(=O)O)C)(CCC(=O)C4(C)C)C)C
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 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 Senna Sophera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Sophora Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
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