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

PubChem CID: 162922617

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Topological Polar Surface Area 69.7
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 28.0
Isotope Atom Count 0.0
Molecular Complexity 674.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name methyl (3R)-5-[(4S,4aR,8aS)-4-acetyloxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoate
Prediction Hob 0.0
Xlogp 5.1
Molecular Formula C23H36O5
Prediction Swissadme 0.0
Inchi Key SOEWGIQQJIQOBD-LXFFLYQHSA-N
Fcsp3 0.782608695652174
Logs -3.549
Rotatable Bond Count 8.0
Logd 2.537
Compound Name methyl (3R)-5-[(4S,4aR,8aS)-4-acetyloxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoate
Prediction Hob Swissadme 0.0
Exact Mass 392.256
Formal Charge 0.0
Monoisotopic Mass 392.256
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 392.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Esol -4.9524232
Inchi InChI=1S/C23H36O5/c1-14(13-18(25)27-7)9-10-17-15(2)19(26)20(28-16(3)24)21-22(4,5)11-8-12-23(17,21)6/h14,20-21H,8-13H2,1-7H3/t14-,20-,21-,23-/m1/s1
Smiles CC1=C([C@]2(CCCC([C@H]2[C@@H](C1=O)OC(=O)C)(C)C)C)CC[C@@H](C)CC(=O)OC
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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