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2-[(1R,2R,6R,7R,8aR)-7-hydroxy-6-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8a-methyl-2-(2-methylfuran-3-carbonyl)oxy-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid

PubChem CID: 25232384

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Topological Polar Surface Area 200.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 56.0
Isotope Atom Count 0.0
Molecular Complexity 1360.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 17.0
Iupac Name 2-[(1R,2R,6R,7R,8aR)-7-hydroxy-6-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8a-methyl-2-(2-methylfuran-3-carbonyl)oxy-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid
Prediction Hob 0.0
Xlogp 2.5
Molecular Formula C40H60O16
Prediction Swissadme 0.0
Inchi Key OFFPGIZHPBLQCH-JLJAYMDQSA-N
Fcsp3 0.8
Logs -3.122
Rotatable Bond Count 14.0
Logd 1.101
Compound Name 2-[(1R,2R,6R,7R,8aR)-7-hydroxy-6-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8a-methyl-2-(2-methylfuran-3-carbonyl)oxy-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid
Prediction Hob Swissadme 0.0
Exact Mass 796.388
Formal Charge 0.0
Monoisotopic Mass 796.388
Hydrogen Bond Acceptor Count 16.0
Molecular Weight 796.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 17.0
Total Bond Stereocenter Count 0.0
Esol -5.504176228571431
Inchi InChI=1S/C40H60O16/c1-19-24(11-12-49-19)39(45)54-27-10-9-23-13-28(26(41)18-40(23,5)25(27)14-32(42)43)53-33-16-30(47-7)37(21(3)51-33)56-35-17-31(48-8)38(22(4)52-35)55-34-15-29(46-6)36(44)20(2)50-34/h9,11-12,20-22,25-31,33-38,41,44H,10,13-18H2,1-8H3,(H,42,43)/t20-,21-,22+,25+,26-,27-,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,40+/m1/s1
Smiles C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4CC5=CC[C@H]([C@@H]([C@]5(C[C@H]4O)C)CC(=O)O)OC(=O)C6=C(OC=C6)C)C)C)OC)O
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Agave Cocui (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Campanula Hypopolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Chasmanthera Dependens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Corydalis Pallida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Crepis Czerepanovii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Cylindropuntia Leptocaulis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Huperzia Selago (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Kielmeyera Rubriflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Larix Lyallii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Maackia Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Meliosma Wightii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Oroxylum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Othonna Tagetes (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Philadelphus Coronarius (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Polygala Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Pteris Pedata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Pterocarpus Macrocarpus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Scandix Pecten-Veneris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Senecio Miser (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Simaba Cuneata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Sorbaria Arborea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Syzygium Levinei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Thalictrum Podocarpum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Trichilia Catigua (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Tripteris Microcarpa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Turbina Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Urginea Riparia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Ventilago Madraspatana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Vincetoxicum Atratum (Plant) Rel Props:Source_db:cmaup_ingredients
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