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3-[(1R,4R,6S,9S,10R,13R,14R)-6-[(2S,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one

PubChem CID: 163017243

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Topological Polar Surface Area 270.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 60.0
Isotope Atom Count 0.0
Molecular Complexity 1610.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 22.0
Iupac Name 3-[(1R,4R,6S,9S,10R,13R,14R)-6-[(2S,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one
Prediction Hob 0.0
Xlogp -1.1
Molecular Formula C42H64O18
Prediction Swissadme 0.0
Inchi Key FYOFDZMSTAIRGC-SUNDMDSVSA-N
Fcsp3 0.9047619047619048
Logs -4.332
Rotatable Bond Count 10.0
Logd 2.679
Compound Name 3-[(1R,4R,6S,9S,10R,13R,14R)-6-[(2S,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one
Prediction Hob Swissadme 0.0
Exact Mass 856.409
Formal Charge 0.0
Monoisotopic Mass 856.409
Hydrogen Bond Acceptor Count 18.0
Molecular Weight 856.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 22.0
Total Bond Stereocenter Count 0.0
Esol -3.7812272000000045
Inchi InChI=1S/C42H64O18/c1-18-34(60-37-32(50)30(48)28(46)24(59-37)17-55-36-31(49)29(47)27(45)23(15-43)58-36)35(53-4)33(51)38(56-18)57-21-6-9-40(2)20(14-21)5-11-42-12-7-22(19-13-26(44)54-16-19)41(3,39(42)52)10-8-25(40)42/h13,18,20-25,27-38,43,45-51H,5-12,14-17H2,1-4H3/t18-,20+,21-,22+,23-,24-,25+,27-,28-,29+,30+,31-,32-,33-,34-,35-,36-,37+,38+,40-,41+,42+/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@]45[C@@H]3CC[C@@](C4=O)([C@H](CC5)C6=CC(=O)OC6)C)C)O)OC)O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)CO)O)O)O)O)O)O
Nring 7.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aconitum Brevicalcaratum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Ammodendron Conollyi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Cirsium Dipsacolepis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Cocculus Diversifolius (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Crinum Kirkii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Croton Rhamnifolius (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Cytisus Scoparius (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Eria Subsessilis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Hypericum Triquetrifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Isodon Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Knightia Deplanchei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Malva Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Mesembryanthemum Anatomicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Myrica Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Nerium Oleander (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Plantago Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Ptilidium Ciliare (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Scutellaria Seleriana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Solanum Racemigerum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Teucrium Pestalozzae (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Trifolium Apertum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Tripodanthus Acutifolius (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Veronica Pectinata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Viguiera Annua (Plant) Rel Props:Source_db:cmaup_ingredients
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