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(1S,2S,19R,41R,45S)-7,8,9,12,13,14,24,25,26,30,31,34,35,36,45-pentadecahydroxy-29-methyl-3,18,20,40,42-pentaoxanonacyclo[26.13.3.137,41.02,19.05,10.011,16.022,27.032,44.033,38]pentatetraconta-5,7,9,11,13,15,22,24,26,28,30,32(44),33(38),34,36-pentadecaene-4,17,21,39,43-pentone

PubChem CID: 162962893

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Topological Polar Surface Area 435.0
Hydrogen Bond Donor Count 15.0
Heavy Atom Count 66.0
Isotope Atom Count 0.0
Molecular Complexity 1940.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name (1S,2S,19R,41R,45S)-7,8,9,12,13,14,24,25,26,30,31,34,35,36,45-pentadecahydroxy-29-methyl-3,18,20,40,42-pentaoxanonacyclo[26.13.3.137,41.02,19.05,10.011,16.022,27.032,44.033,38]pentatetraconta-5,7,9,11,13,15,22,24,26,28,30,32(44),33(38),34,36-pentadecaene-4,17,21,39,43-pentone
Prediction Hob 0.0
Xlogp 1.8
Molecular Formula C41H26O25
Prediction Swissadme 0.0
Inchi Key OUNHKQBQJSGXFP-DETWZLIYSA-N
Fcsp3 0.1463414634146341
Logs -3.929
Rotatable Bond Count 0.0
Logd 0.78
Compound Name (1S,2S,19R,41R,45S)-7,8,9,12,13,14,24,25,26,30,31,34,35,36,45-pentadecahydroxy-29-methyl-3,18,20,40,42-pentaoxanonacyclo[26.13.3.137,41.02,19.05,10.011,16.022,27.032,44.033,38]pentatetraconta-5,7,9,11,13,15,22,24,26,28,30,32(44),33(38),34,36-pentadecaene-4,17,21,39,43-pentone
Prediction Hob Swissadme 0.0
Exact Mass 918.076
Formal Charge 0.0
Monoisotopic Mass 918.076
Hydrogen Bond Acceptor Count 25.0
Molecular Weight 918.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -6.980694436363639
Inchi InChI=1S/C41H26O25/c1-5-12-13-6(2-9(42)22(46)25(13)49)37(58)65-41-35(64-36(57)7-3-10(43)23(47)26(50)14(7)15-8(38(59)66-41)4-11(44)24(48)27(15)51)34-33-31(55)20-19(40(61)62-33)17(29(53)32(56)30(20)54)16(28(52)21(5)45)18(12)39(60)63-34/h2-4,31,33-35,41-56H,1H3/t31-,33+,34-,35-,41+/m0/s1
Smiles CC1=C2C3=C(C(=C(C=C3C(=O)O[C@H]4[C@H]([C@@H]5[C@H]6[C@H](C7=C(C(=C(C(=C7C(=O)O6)C(=C2C(=O)O5)C(=C1O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O4)O)O)O)O)O)O)O)O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Artemisia Schimperi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Atylosia Trinervia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Elephantopus Mollis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Euryops Algoensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Gomortega Keule (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Iris Ensata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Litsea Pungens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Nuphar Lutea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Petasites Georgicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Phoenix Loureiroi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Picea Mariana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Quercus Robur (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Salvia Parryi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Thalictrum Longistylum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Turpinia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Viburnum Urceolatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Viguiera Oblongifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Xyris Pterygoblephara (Plant) Rel Props:Source_db:cmaup_ingredients
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