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Benjaminamide

PubChem CID: 56662789

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Compound Synonyms BENJAMINAMIDE, CHEBI:69751, (2R)-2-hydroxy-N-((E,2S,3S,4R)-1,3,4-trihydroxyoctadec-12-en-2-yl)tetracosanamide, (2R)-2-hydroxy-N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-12-en-2-yl]tetracosanamide, CHEMBL1812594, Q27138093
Topological Polar Surface Area 110.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 48.0
Isotope Atom Count 0.0
Molecular Complexity 687.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name (2R)-2-hydroxy-N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-12-en-2-yl]tetracosanamide
Prediction Hob 0.0
Xlogp 14.9
Molecular Formula C42H83NO5
Prediction Swissadme 0.0
Inchi Key SOZSUYGVBDXLLZ-HSMPPUOJSA-N
Fcsp3 0.9285714285714286
Logs -2.084
Rotatable Bond Count 38.0
Logd 5.392
Compound Name Benjaminamide
Prediction Hob Swissadme 0.0
Exact Mass 681.627
Formal Charge 0.0
Monoisotopic Mass 681.627
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 682.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 1.0
Esol -11.149793600000002
Inchi InChI=1S/C42H83NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(46)42(48)43-38(37-44)41(47)39(45)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h12,14,38-41,44-47H,3-11,13,15-37H2,1-2H3,(H,43,48)/b14-12+/t38-,39+,40+,41-/m0/s1
Smiles CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCC/C=C/CCCCC)O)O)O
Nring 0.0
Defined Bond Stereocenter Count 1.0

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