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(2R)-2-[(2R,5S)-5-[(2S)-2-[(2S)-2-[(2S,5R)-5-[(2R)-2-[(2R)-2-[(2R,5S)-5-[(2S)-2-[(2S)-2-[(2S,5R)-5-[(2R)-2-hydroxybutyl]oxolan-2-yl]propanoyl]oxypropyl]oxolan-2-yl]propanoyl]oxybutyl]oxolan-2-yl]propanoyl]oxypropyl]oxolan-2-yl]propanoic acid

PubChem CID: 162862072

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Topological Polar Surface Area 173.0
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 55.0
Isotope Atom Count 0.0
Molecular Complexity 1240.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 16.0
Iupac Name (2R)-2-[(2R,5S)-5-[(2S)-2-[(2S)-2-[(2S,5R)-5-[(2R)-2-[(2R)-2-[(2R,5S)-5-[(2S)-2-[(2S)-2-[(2S,5R)-5-[(2R)-2-hydroxybutyl]oxolan-2-yl]propanoyl]oxypropyl]oxolan-2-yl]propanoyl]oxybutyl]oxolan-2-yl]propanoyl]oxypropyl]oxolan-2-yl]propanoic acid
Prediction Hob 0.0
Xlogp 6.9
Molecular Formula C42H70O13
Prediction Swissadme 0.0
Inchi Key MELRSVZCLAMBCG-PTGIXNFLSA-N
Fcsp3 0.9047619047619048
Logs -5.672
Rotatable Bond Count 24.0
Logd 3.181
Compound Name (2R)-2-[(2R,5S)-5-[(2S)-2-[(2S)-2-[(2S,5R)-5-[(2R)-2-[(2R)-2-[(2R,5S)-5-[(2S)-2-[(2S)-2-[(2S,5R)-5-[(2R)-2-hydroxybutyl]oxolan-2-yl]propanoyl]oxypropyl]oxolan-2-yl]propanoyl]oxybutyl]oxolan-2-yl]propanoyl]oxypropyl]oxolan-2-yl]propanoic acid
Prediction Hob Swissadme 0.0
Exact Mass 782.482
Formal Charge 0.0
Monoisotopic Mass 782.482
Hydrogen Bond Acceptor Count 13.0
Molecular Weight 783.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 16.0
Total Bond Stereocenter Count 0.0
Esol -7.457655800000003
Inchi InChI=1S/C42H70O13/c1-9-29(43)21-33-13-17-36(53-33)26(6)40(46)50-24(4)20-32-12-16-38(52-32)28(8)42(48)55-30(10-2)22-34-14-18-37(54-34)27(7)41(47)49-23(3)19-31-11-15-35(51-31)25(5)39(44)45/h23-38,43H,9-22H2,1-8H3,(H,44,45)/t23-,24-,25+,26-,27-,28+,29+,30+,31-,32-,33+,34+,35+,36-,37-,38+/m0/s1
Smiles CC[C@H](C[C@H]1CC[C@H](O1)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](CC)C[C@H]3CC[C@H](O3)[C@H](C)C(=O)O[C@@H](C)C[C@@H]4CC[C@@H](O4)[C@@H](C)C(=O)O)O
Nring 4.0
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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