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(2R)-2-hydroxy-N-[(E,2S,3S,5R,6S)-3,5,6-trihydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-9-en-2-yl]hexadecanamide

PubChem CID: 162930247

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Topological Polar Surface Area 209.0
Hydrogen Bond Donor Count 9.0
Heavy Atom Count 60.0
Isotope Atom Count 0.0
Molecular Complexity 1010.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name (2R)-2-hydroxy-N-[(E,2S,3S,5R,6S)-3,5,6-trihydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-9-en-2-yl]hexadecanamide
Nih Violation True
Prediction Hob 0.0
Xlogp 12.1
Is Pains False
Molecular Formula C48H93NO11
Prediction Swissadme 0.0
Inchi Key FCAKZIOQFYLAFJ-QXOSNMIRSA-N
Fcsp3 0.9375
Rotatable Bond Count 41.0
Compound Name (2R)-2-hydroxy-N-[(E,2S,3S,5R,6S)-3,5,6-trihydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-9-en-2-yl]hexadecanamide
Prediction Hob Swissadme 0.0
Exact Mass 859.675
Formal Charge 0.0
Brenk Violation True
Monoisotopic Mass 859.675
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 860.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 1.0
Esol -10.317461599999998
Inchi InChI=1S/C48H93NO11/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-39(51)42(54)35-41(53)38(37-59-48-46(57)45(56)44(55)43(36-50)60-48)49-47(58)40(52)34-32-30-28-26-23-16-14-12-10-8-6-4-2/h27,29,38-46,48,50-57H,3-26,28,30-37H2,1-2H3,(H,49,58)/b29-27+/t38-,39-,40+,41-,42+,43+,44+,45-,46+,48+/m0/s1
Smiles CCCCCCCCCCCCCCCC/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)O)O)NC(=O)[C@@H](CCCCCCCCCCCCCC)O)O)O)O
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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