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(2R)-2-[(2R,3R,6S)-6-[[(2R,4R,5S,6S,7R,9R)-2-[(2R,5S)-5-[(2R,3R,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoic acid

PubChem CID: 162907731

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Topological Polar Surface Area 122.0
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 50.0
Isotope Atom Count 0.0
Molecular Complexity 1220.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 19.0
Iupac Name (2R)-2-[(2R,3R,6S)-6-[[(2R,4R,5S,6S,7R,9R)-2-[(2R,5S)-5-[(2R,3R,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoic acid
Nih Violation False
Prediction Hob 0.0
Xlogp 6.6
Is Pains False
Molecular Formula C40H68O10
Prediction Swissadme 0.0
Inchi Key ZITSQIZMRMDQLE-OUZULYBUSA-N
Fcsp3 0.975
Rotatable Bond Count 8.0
Compound Name (2R)-2-[(2R,3R,6S)-6-[[(2R,4R,5S,6S,7R,9R)-2-[(2R,5S)-5-[(2R,3R,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoic acid
Prediction Hob Swissadme 0.0
Exact Mass 708.481
Formal Charge 0.0
Brenk Violation False
Monoisotopic Mass 708.481
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 709.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 19.0
Total Bond Stereocenter Count 0.0
Esol -7.840438800000003
Inchi InChI=1S/C40H68O10/c1-21-12-13-28(45-33(21)26(6)36(41)42)18-29-19-30(44-11)27(7)40(47-29)25(5)20-38(9,50-40)32-14-15-37(8,48-32)35-23(3)17-31(46-35)34-22(2)16-24(4)39(10,43)49-34/h21-35,43H,12-20H2,1-11H3,(H,41,42)/t21-,22+,23-,24-,25-,26-,27+,28+,29-,30-,31-,32-,33-,34+,35-,37+,38-,39-,40+/m1/s1
Smiles C[C@@H]1CC[C@H](O[C@H]1[C@@H](C)C(=O)O)C[C@@H]2C[C@H]([C@@H]([C@]3(O2)[C@@H](C[C@](O3)(C)[C@H]4CC[C@@](O4)(C)[C@H]5[C@@H](C[C@@H](O5)[C@@H]6[C@H](C[C@H]([C@](O6)(C)O)C)C)C)C)C)OC
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aglaia Gigantea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Andropogon Nardus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Clibadium Pentaneuron (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Croton Californicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Croton Sparsiflorus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Culcitium Canescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Dendrobium Rotundatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Eriostemon Fitzgeraldii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Espeletia Marcana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Malva Crispa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Neoalsomitra Integrifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Nolina Erumpens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Petasites Niveus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Picrorhiza Kurrooa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Piptolepis Leptospermoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Ratibida Latipalearis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Solanum Toxicarium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Toxicodendron Succedaneum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Weddellina Squamulosa (Plant) Rel Props:Source_db:cmaup_ingredients
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