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(2R)-N-[(E,2S,3S,5R,6S)-1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5,6-trihydroxyoctacos-9-en-2-yl]-2-hydroxyoctadecanamide

PubChem CID: 162923259

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Topological Polar Surface Area 289.0
Hydrogen Bond Donor Count 12.0
Heavy Atom Count 75.0
Isotope Atom Count 0.0
Molecular Complexity 1370.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 15.0
Iupac Name (2R)-N-[(E,2S,3S,5R,6S)-1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5,6-trihydroxyoctacos-9-en-2-yl]-2-hydroxyoctadecanamide
Prediction Hob 0.0
Xlogp 12.2
Molecular Formula C58H111NO16
Prediction Swissadme 0.0
Inchi Key XEFZGGKQAPXOQL-KUZTYVRNSA-N
Fcsp3 0.9482758620689656
Logs -2.179
Rotatable Bond Count 48.0
Logd 4.695
Compound Name (2R)-N-[(E,2S,3S,5R,6S)-1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5,6-trihydroxyoctacos-9-en-2-yl]-2-hydroxyoctadecanamide
Prediction Hob Swissadme 0.0
Exact Mass 1077.79
Formal Charge 0.0
Monoisotopic Mass 1077.79
Hydrogen Bond Acceptor Count 16.0
Molecular Weight 1078.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 15.0
Total Bond Stereocenter Count 1.0
Esol -11.221205399999999
Inchi InChI=1S/C58H111NO16/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-44(62)47(65)39-46(64)43(59-56(71)45(63)38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2)42-72-57-54(70)52(68)55(49(41-61)74-57)75-58-53(69)51(67)50(66)48(40-60)73-58/h31,33,43-55,57-58,60-70H,3-30,32,34-42H2,1-2H3,(H,59,71)/b33-31+/t43-,44-,45+,46-,47+,48+,49+,50+,51-,52+,53+,54+,55+,57+,58-/m0/s1
Smiles CCCCCCCCCCCCCCCCCC/C=C/CC[C@@H]([C@@H](C[C@@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)NC(=O)[C@@H](CCCCCCCCCCCCCCCC)O)O)O)O
Nring 2.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Aulacocarpa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Anemone Flaccida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Ardisia Neriifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Aspidosperma Subincanum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Cryptocarya Aschersoniana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Eupatorium Argentinum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Guatteria Boliviana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Juniperus Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Peritassa Compta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Psiadia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Rheedia Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients
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