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(3S)-5-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid

PubChem CID: 93233226

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Topological Polar Surface Area 54.4
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 23.0
Isotope Atom Count 0.0
Molecular Complexity 517.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name (3S)-5-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
Prediction Hob 1.0
Xlogp 4.9
Molecular Formula C20H32O3
Prediction Swissadme 0.0
Inchi Key JJGYRVZPUJUFTR-SECMTKEISA-N
Fcsp3 0.8
Logs -3.993
Rotatable Bond Count 5.0
Logd 3.261
Compound Name (3S)-5-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
Prediction Hob Swissadme 0.0
Exact Mass 320.235
Formal Charge 0.0
Monoisotopic Mass 320.235
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 320.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Esol -5.484883
Inchi InChI=1S/C20H32O3/c1-13(11-17(22)23)7-8-15-14(2)12-16(21)18-19(3,4)9-6-10-20(15,18)5/h12-13,15,18H,6-11H2,1-5H3,(H,22,23)/t13-,15-,18-,20+/m0/s1
Smiles CC1=CC(=O)[C@@H]2[C@@]([C@H]1CC[C@H](C)CC(=O)O)(CCCC2(C)C)C
Nring 2.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Amaranthus Hypochondriacus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Berberis Repens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Croton Laccifer (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Diphasiastrum Thyoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Euphorbia Myrsinites (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Helicteres Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Hippeastrum Papilio (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Limnocharis Flava (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Millettia Ferruginea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Sedum Litoreum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Senecio Viscosus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Teucrium Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Thermopsis Dolichocarpa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Vicia Amurensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Wyethia Mollis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Zanthoxylum Fraxineum (Plant) Rel Props:Source_db:cmaup_ingredients
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