(1R)-1-{[(2S,3S,4R)-1,3,4-tris(acetyloxy)octadecan-2-yl]carbamoyl}tricosyl acetate

• ChemBase ID: 304453
• Molecular Formular: C50H93NO9
• Molecular Mass: 852.27472
• Monoisotopic Mass: 851.68503356
• SMILES: C(=O)([C@@H](CCCCCCCCCCCCCCCCCCCCCC)OC(=O)C)N[C@@H](COC(=O)C)[C@@H]([C@@H](CCCCCCCCCCCCCC)OC(=O)C)OC(=O)C
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@H]([C@@H]([C@H](OC(=O)C)CCCCCCCCCCCCCC)OC(=O)C)COC(=O)C)OC(=O)C
• InChI: InChI=1S/C50H93NO9/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-48(59-44(5)54)50(56)51-46(41-57-42(3)52)49(60-45(6)55)47(58-43(4)53)39-37-35-33-31-29-20-18-16-14-12-10-8-2/h46-49H,7-41H2,1-6H3,(H,51,56)/t46-,47+,48+,49-/m0/s1
• InChIKey: QHCVTRLLENFCDN-PJPVDIEGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-{[(2S,3S,4R)-1,3,4-tris(acetyloxy)octadecan-2-yl]carbamoyl}tricosyl acetate
• IUPAC Traditional name: (1R)-1-{[(2S,3S,4R)-1,3,4-tris(acetyloxy)octadecan-2-yl]carbamoyl}tricosyl acetate
• Synonyms: NPD; 2-(2'-Hydroxytetracosanoylamino)- octadecane-1,3,4-triol tetraacetate

Database IDs

• CAS Number: 340702-68-3

CALCULATED PROPERTIES

• Acid pKa: 12.670582
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 14.446451
• LogD (pH = 7.4): 14.446448
• Log P: 14.446451
• Molar Refractivity: 241.0808 cm^3
• Polarizability: 97.083466 Å^3
• Polar Surface Area: 134.3 Å^2
• Rotatable Bonds: 47
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 96.0