N-{3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-yl}hexadecanamide

• ChemBase ID: 169899
• Molecular Formular: C36H43NO6
• Molecular Mass: 585.72972
• Monoisotopic Mass: 585.3090381
• SMILES: c1(cc2c(cc1)C1(c3c(O2)cc(cc3)O)c2c(cc(cc2)NC(=O)CCCCCCCCCCCCCCC)C(=O)O1)O
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)Nc1ccc2c(c1)C(=O)OC12c2ccc(cc2Oc2c1ccc(c2)O)O
• InChI: InChI=1S/C36H43NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-34(40)37-25-16-19-29-28(22-25)35(41)43-36(29)30-20-17-26(38)23-32(30)42-33-24-27(39)18-21-31(33)36/h16-24,38-39H,2-15H2,1H3,(H,37,40)
• InChIKey: QWSRVJGBAIRGMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-yl}hexadecanamide
• IUPAC Traditional name: N-{3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl}hexadecanamide
• Synonyms: N-(3',6'-Dihydroxy-3-oxospiro[isobenzofuran-1(3H),9'-[9H]xanthen]-5-yl)hexadecanamide; H 110; 5-(Hexadecanoylamino)fluorescein

Database IDs

• CAS Number: 73024-80-3
• PubChem SID: 162264031
• PubChem CID: 126322

CALCULATED PROPERTIES

• Acid pKa: 8.719009
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 9.597721
• LogD (pH = 7.4): 9.577524
• Log P: 9.597981
• Molar Refractivity: 170.523 cm^3
• Polarizability: 65.0558 Å^3
• Polar Surface Area: 105.09 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - H290990

5-(Hexadecanoylamino)fluorescein (C16-F) is a fluorescent dye for protein staining.

REFERENCES

• Axelos, M., et al.: Plant Physiol. Biochem., 30, 123 (1992)
• Berggren, K., et al.: Anal. Biochem., 276, 129 (1992)
• Gallardo, K., et al.: Plant Physiol., 129, 823 (1992)