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(1S)-1-[(10R,15R,16R,17S)-13-methyl-13-oxido-19-oxa-3-aza-13-azoniahexacyclo[14.3.1.02,10.04,9.010,15.012,17]icosa-2,4,6,8-tetraen-15-yl]ethanol

PubChem CID: 163195459

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Topological Polar Surface Area 59.9
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 25.0
Isotope Atom Count 0.0
Molecular Complexity 667.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name (1S)-1-[(10R,15R,16R,17S)-13-methyl-13-oxido-19-oxa-3-aza-13-azoniahexacyclo[14.3.1.02,10.04,9.010,15.012,17]icosa-2,4,6,8-tetraen-15-yl]ethanol
Prediction Hob 1.0
Xlogp 0.9
Molecular Formula C20H24N2O3
Prediction Swissadme 1.0
Inchi Key YHRIDASXCUOLRQ-SGWQFHOPSA-N
Fcsp3 0.65
Logs -1.638
Rotatable Bond Count 1.0
Logd 0.67
Compound Name (1S)-1-[(10R,15R,16R,17S)-13-methyl-13-oxido-19-oxa-3-aza-13-azoniahexacyclo[14.3.1.02,10.04,9.010,15.012,17]icosa-2,4,6,8-tetraen-15-yl]ethanol
Prediction Hob Swissadme 1.0
Exact Mass 340.179
Formal Charge 0.0
Monoisotopic Mass 340.179
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 340.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Esol -2.6544226000000006
Inchi InChI=1S/C20H24N2O3/c1-11(23)20-10-22(2,24)16-8-19(20)13-5-3-4-6-15(13)21-18(19)17-7-14(20)12(16)9-25-17/h3-6,11-12,14,16-17,23H,7-10H2,1-2H3/t11-,12-,14+,16?,17?,19-,20+,22?/m0/s1
Smiles C[C@@H]([C@@]12C[N+](C3C[C@@]14C5=CC=CC=C5N=C4C6C[C@@H]2[C@@H]3CO6)(C)[O-])O
Nring 7.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aristolochia Elegans (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Dalea Elegans (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Desmodium Elegans (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Galium Elegans (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Gelsemium Elegans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Gelsemium Sempervirens (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Helenium Elegans (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Liatris Elegans (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Lithocarpus Elegans (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Mesua Elegans (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Myricaria Elegans (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Smilax Elegans (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Stephania Elegans (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Thalictrum Elegans (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Zinnia Elegans (Plant) Rel Props:Reference:
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