(acetyloxy)methyl 2-({2-[(acetyloxy)methoxy]-2-oxoethyl}[2-(5-{[(acetyloxy)methoxy]carbonyl}-1,3-oxazol-2-yl)-5-(2-{2-[bis({2-[(acetyloxy)methoxy]-2-oxoethyl})amino]-5-[3-(4-dodecylpiperazin-1-yl)-3-oxopropyl]phenoxy}ethoxy)-1-benzofuran-6-yl]amino)acetate

• ChemBase ID: 153103
• Molecular Formular: C62H81N5O25
• Molecular Mass: 1296.32504
• Monoisotopic Mass: 1295.52206312
• SMILES: CCCCCCCCCCCCN1CCN(CC1)C(=O)CCc1ccc(c(c1)OCCOc1cc2cc(oc2cc1N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)c1ncc(o1)C(=O)OCOC(=O)C)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C
• Canonical SMILES: CCCCCCCCCCCCN1CCN(CC1)C(=O)CCc1ccc(c(c1)OCCOc1cc2cc(oc2cc1N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)c1ncc(o1)C(=O)OCOC(=O)C)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C
• InChI: InChI=1S/C62H81N5O25/c1-7-8-9-10-11-12-13-14-15-16-21-64-22-24-65(25-23-64)56(73)20-18-47-17-19-49(66(33-57(74)86-37-81-42(2)68)34-58(75)87-38-82-43(3)69)52(28-47)79-26-27-80-53-29-48-30-54(61-63-32-55(92-61)62(78)90-41-85-46(6)72)91-51(48)31-50(53)67(35-59(76)88-39-83-44(4)70)36-60(77)89-40-84-45(5)71/h17,19,28-32H,7-16,18,20-27,33-41H2,1-6H3
• InChIKey: JBQFJDPIQOVITR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (acetyloxy)methyl 2-({2-[(acetyloxy)methoxy]-2-oxoethyl}[2-(5-{[(acetyloxy)methoxy]carbonyl}-1,3-oxazol-2-yl)-5-(2-{2-[bis({2-[(acetyloxy)methoxy]-2-oxoethyl})amino]-5-[3-(4-dodecylpiperazin-1-yl)-3-oxopropyl]phenoxy}ethoxy)-1-benzofuran-6-yl]amino)acetate
• IUPAC Traditional name: (acetyloxy)methyl 2-({2-[(acetyloxy)methoxy]-2-oxoethyl}[2-(5-{[(acetyloxy)methoxy]carbonyl}-1,3-oxazol-2-yl)-5-(2-{2-[bis({2-[(acetyloxy)methoxy]-2-oxoethyl})amino]-5-[3-(4-dodecylpiperazin-1-yl)-3-oxopropyl]phenoxy}ethoxy)-1-benzofuran-6-yl]amino)acetate
• Synonyms: FFP 18-AM

Database IDs

• MDL Number: MFCD01866391
• PubChem SID: 24850326; 162247243
• PubChem CID: 4131820

CALCULATED PROPERTIES

• H Acceptors: 17
• H Donor: 0
• LogD (pH = 5.5): 3.7338471
• LogD (pH = 7.4): 5.433492
• Log P: 5.896402
• Molar Refractivity: 327.3002 cm^3
• Polarizability: 127.138306 Å^3
• Polar Surface Area: 350.66 Å^2
• Rotatable Bonds: 51
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: soluble
• Fluorescence: λex 335 nm; λem 492 nm in 0.1 M Tris pH 8.0, esterase; 10 mM Ca2+

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥95% (TLC)
• Grade: for fluorescence
• Empirical Formula (Hill Notation): C62H81N5O25

DETAILS

Sigma Aldrich - 17083

Application
Cell membrane permeable ester enabling intracellular measurement of near membrane calcium
Cell permeable fluorescent dye; it selectively monitors near membrane calcium and has low calcium affinity