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(1S,4R,5R,6S)-N-(2-methylpropyl)-6-[(E)-3-(2-methylpropylamino)-3-oxoprop-1-enyl]-4,5-dipentylcyclohex-2-ene-1-carboxamide

PubChem CID: 53243800

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Topological Polar Surface Area 58.2
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 32.0
Isotope Atom Count 0.0
Molecular Complexity 594.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name (1S,4R,5R,6S)-N-(2-methylpropyl)-6-[(E)-3-(2-methylpropylamino)-3-oxoprop-1-enyl]-4,5-dipentylcyclohex-2-ene-1-carboxamide
Prediction Hob 0.0
Xlogp 8.3
Molecular Formula C28H50N2O2
Prediction Swissadme 0.0
Inchi Key WPDPJKDSGPYRKL-DHEXJBJSSA-N
Fcsp3 0.7857142857142857
Logs -5.78
Rotatable Bond Count 15.0
Logd 3.333
Compound Name (1S,4R,5R,6S)-N-(2-methylpropyl)-6-[(E)-3-(2-methylpropylamino)-3-oxoprop-1-enyl]-4,5-dipentylcyclohex-2-ene-1-carboxamide
Prediction Hob Swissadme 0.0
Exact Mass 446.387
Formal Charge 0.0
Monoisotopic Mass 446.387
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 446.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 1.0
Esol -7.3085640000000005
Inchi InChI=1S/C28H50N2O2/c1-7-9-11-13-23-15-16-26(28(32)30-20-22(5)6)25(24(23)14-12-10-8-2)17-18-27(31)29-19-21(3)4/h15-18,21-26H,7-14,19-20H2,1-6H3,(H,29,31)(H,30,32)/b18-17+/t23-,24-,25+,26+/m1/s1
Smiles CCCCC[C@@H]1C=C[C@@H]([C@H]([C@@H]1CCCCC)/C=C/C(=O)NCC(C)C)C(=O)NCC(C)C
Nring 6.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Abies Webbiana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Brickellia Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Bupleurum Rigidum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Carpesium Longifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Cochlearia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Coelogyne Nitida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Crocus Corsicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Dichotomanthes Tristaniicarpa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Dracontium Loretense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Euphorbia Wangii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Frullania Brasiliensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Homalium Laurifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Matsumurella Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Palisota Barteri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Piper Retrofractum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Podocarpus Minor (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Schefflera Venulosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Silene Banksia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Verbesina Virginica (Plant) Rel Props:Source_db:cmaup_ingredients
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