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methyl (1S,2S,6S,7S,8R,11S,14S,15R,18R,20S)-20-hydroxy-7,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylate

PubChem CID: 163010693

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Topological Polar Surface Area 55.8
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 35.0
Isotope Atom Count 0.0
Molecular Complexity 969.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name methyl (1S,2S,6S,7S,8R,11S,14S,15R,18R,20S)-20-hydroxy-7,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylate
Prediction Hob 0.0
Xlogp 6.7
Molecular Formula C31H48O4
Prediction Swissadme 0.0
Inchi Key OKJJYRXMWBRXAY-HYRRTZFHSA-N
Fcsp3 0.9032258064516128
Logs -5.556
Rotatable Bond Count 2.0
Logd 4.937
Compound Name methyl (1S,2S,6S,7S,8R,11S,14S,15R,18R,20S)-20-hydroxy-7,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylate
Prediction Hob Swissadme 0.0
Exact Mass 484.355
Formal Charge 0.0
Monoisotopic Mass 484.355
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 484.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -6.921670200000003
Inchi InChI=1S/C31H48O4/c1-19-10-13-29(25(32)34-7)15-14-27(5)21(24(29)20(19)2)8-9-23-28(27,6)12-11-22-26(3,4)31(33)17-16-30(22,23)18-35-31/h8,19-20,22-24,33H,9-18H2,1-7H3/t19-,20+,22+,23+,24+,27-,28-,29+,30-,31+/m1/s1
Smiles C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@]46CC[C@@](C5(C)C)(OC6)O)C)[C@@H]2[C@H]1C)C)C(=O)OC
Nring 7.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aglaia Elaeagnoidea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Aristolochia Elegans (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Astragalus Gummifer (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Cardiospermum Halicacabum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Centaurea Nigrescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Cirsium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Conyza Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Coreopsis Fasciculata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Crepis Foetida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Crinum Defixum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Cuphea Carthagenensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Dioscoreophyllum Cumminsii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Dorstenia Lindeniana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Euphorbia Segetalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Garcinia Hombroniana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Ozoroa Insignis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Parastrephia Lepidophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Penstemon Secundiflorus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Phedimus Kamtschaticus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Phlogacanthus Thyrsiflorus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Phytolacca Acinosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Piper Arboreum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Pouzolzia Occidentalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Ruta Microcarpa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Selinum Carvifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Sidastrum Acuminatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Syncolostemon Parviflorus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Thuja Plicata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Triglochin Maritima (Plant) Rel Props:Source_db:cmaup_ingredients
  • 31. Outgoing r'ship FOUND_IN to/from Urtica Triangularis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 32. Outgoing r'ship FOUND_IN to/from Zanthoxylum Monophyllum (Plant) Rel Props:Source_db:cmaup_ingredients
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