(2S,3S,4R)-2-azidooctadecane-1,3,4-triol

• ChemBase ID: 161042
• Molecular Formular: C18H37N3O3
• Molecular Mass: 343.50468
• Monoisotopic Mass: 343.28349206
• SMILES: C([C@@H]([C@@H]([C@H](O)CCCCCCCCCCCCCC)O)N=[N+]=[N-])O
• Canonical SMILES: CCCCCCCCCCCCCC[C@H]([C@H]([C@@H](N=[N+]=[N-])CO)O)O
• InChI: InChI=1S/C18H37N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(23)18(24)16(15-22)20-21-19/h16-18,22-24H,2-15H2,1H3/t16-,17+,18-/m0/s1
• InChIKey: MUTDVCKHIMUXFS-KSZLIROESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4R)-2-azidooctadecane-1,3,4-triol
• IUPAC Traditional name: (2S,3S,4R)-2-azidooctadecane-1,3,4-triol
• Synonyms: 2S-(2R*,3R*,4S*)]-2-Azido-1,3,4-octadecanetriol; (2S,3S,4R)-2-Azido-1,3,4-octadecanetriol

Database IDs

• CAS Number: 117168-59-9
• PubChem SID: 162255177
• PubChem CID: 11121461

CALCULATED PROPERTIES

• Acid pKa: 13.273235
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.5108714
• LogD (pH = 7.4): 4.5108705
• Log P: 4.624917
• Molar Refractivity: 96.9259 cm^3
• Polarizability: 38.004845 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: White Solid