[(4S)-3-[(tert-butoxy)carbonyl]-2,2-dimethyl-5-[(1E)-pentadec-1-en-1-yl]-1,3-oxazolidin-4-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate

• ChemBase ID: 162600
• Molecular Formular: C31H61N2O7P
• Molecular Mass: 604.799001
• Monoisotopic Mass: 604.42163893
• SMILES: CCCCCCCCCCCCC/C=C/C1[C@@H](N(C(O1)(C)C)C(=O)OC(C)(C)C)COP(=O)(OCC[N+](C)(C)C)[O-]
• Canonical SMILES: CCCCCCCCCCCCC/C=C/C1OC(N([C@H]1COP(=O)(OCC[N+](C)(C)C)[O-])C(=O)OC(C)(C)C)(C)C
• InChI: InChI=1S/C31H61N2O7P/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-27(26-38-41(35,36)37-25-24-33(7,8)9)32(31(5,6)39-28)29(34)40-30(2,3)4/h22-23,27-28H,10-21,24-26H2,1-9H3/b23-22+/t27-,28?/m0/s1
• InChIKey: GJXFQGURLBKOCN-KSNWVGMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4S)-3-[(tert-butoxy)carbonyl]-2,2-dimethyl-5-[(1E)-pentadec-1-en-1-yl]-1,3-oxazolidin-4-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate
• IUPAC Traditional name: [(4S)-3-(tert-butoxycarbonyl)-2,2-dimethyl-5-[(1E)-pentadec-1-en-1-yl]-1,3-oxazolidin-4-yl]methyl 2-(trimethylammonio)ethyl phosphate
• Synonyms: N-Boc-[N-3-O-isopropylidene]-D-erythro-sphingosylphosphorylcholine

Database IDs

• PubChem SID: 162256735
• PubChem CID: 45038406

CALCULATED PROPERTIES

• Acid pKa: 1.8644923
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.475856
• LogD (pH = 7.4): 5.475954
• Log P: 3.4523542
• Molar Refractivity: 177.2837 cm^3
• Polarizability: 65.92599 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Waxy Off-White Solid