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[(1R,4S,5S,6R)-4-(1,3-benzodioxol-5-yl)-6-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5-(pyrrolidine-1-carbonyl)cyclohex-2-en-1-yl]-pyrrolidin-1-ylmethanone

PubChem CID: 102480094

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Topological Polar Surface Area 77.5
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 40.0
Isotope Atom Count 0.0
Molecular Complexity 988.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name [(1R,4S,5S,6R)-4-(1,3-benzodioxol-5-yl)-6-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5-(pyrrolidine-1-carbonyl)cyclohex-2-en-1-yl]-pyrrolidin-1-ylmethanone
Prediction Hob 0.0
Xlogp 4.5
Molecular Formula C32H34N2O6
Prediction Swissadme 0.0
Inchi Key IEIIDTPGDULIBF-KFIHGQDKSA-N
Fcsp3 0.4375
Logs -2.968
Rotatable Bond Count 5.0
Logd 1.904
Compound Name [(1R,4S,5S,6R)-4-(1,3-benzodioxol-5-yl)-6-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5-(pyrrolidine-1-carbonyl)cyclohex-2-en-1-yl]-pyrrolidin-1-ylmethanone
Prediction Hob Swissadme 0.0
Exact Mass 542.242
Formal Charge 0.0
Monoisotopic Mass 542.242
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 542.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 1.0
Esol -5.774118400000001
Inchi InChI=1S/C32H34N2O6/c35-31(33-13-1-2-14-33)25-10-9-23(22-7-12-27-29(18-22)40-20-38-27)30(32(36)34-15-3-4-16-34)24(25)8-5-21-6-11-26-28(17-21)39-19-37-26/h5-12,17-18,23-25,30H,1-4,13-16,19-20H2/b8-5+/t23-,24-,25-,30-/m1/s1
Smiles C1CCN(C1)C(=O)[C@@H]2C=C[C@@H]([C@H]([C@@H]2/C=C/C3=CC4=C(C=C3)OCO4)C(=O)N5CCCC5)C6=CC7=C(C=C6)OCO7
Nring 3.0
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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