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

PubChem CID: 10438004

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Topological Polar Surface Area 77.5
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 42.0
Isotope Atom Count 0.0
Molecular Complexity 1020.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name [(1S,4R,5R,6S)-4-(1,3-benzodioxol-5-yl)-5-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone
Prediction Hob 0.0
Xlogp 5.2
Molecular Formula C34H38N2O6
Prediction Swissadme 0.0
Inchi Key ZUHSRZLUGOUPFT-CSOUCCRTSA-N
Fcsp3 0.4705882352941176
Logs -4.521
Rotatable Bond Count 5.0
Logd 4.079
Compound Name [(1S,4R,5R,6S)-4-(1,3-benzodioxol-5-yl)-5-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone
Prediction Hob Swissadme 0.0
Exact Mass 570.273
Formal Charge 0.0
Monoisotopic Mass 570.273
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 570.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 1.0
Esol -6.391081771428572
Inchi InChI=1S/C34H38N2O6/c37-33(35-15-3-1-4-16-35)27-12-11-25(24-9-14-29-31(20-24)42-22-40-29)26(32(27)34(38)36-17-5-2-6-18-36)10-7-23-8-13-28-30(19-23)41-21-39-28/h7-14,19-20,25-27,32H,1-6,15-18,21-22H2/b10-7+/t25-,26+,27-,32-/m0/s1
Smiles C1CCN(CC1)C(=O)[C@H]2C=C[C@H]([C@H]([C@@H]2C(=O)N3CCCCC3)/C=C/C4=CC5=C(C=C4)OCO5)C6=CC7=C(C=C6)OCO7
Nring 7.0
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 Verbesina Virginica (Plant) Rel Props:Source_db:cmaup_ingredients
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