(acetyloxy)methyl 2-({2-[(acetyloxy)methoxy]-2-oxoethyl}[2-(2-{2-[bis({2-[(acetyloxy)methoxy]-2-oxoethyl})amino]-5-(2,7-dichloro-6-hydroxy-3-oxo-3H-xanthen-9-yl)phenoxy}ethoxy)-4-methylphenyl]amino)acetate

• ChemBase ID: 105016
• Molecular Formular: C48H46Cl2N2O21
• Molecular Mass: 1057.78564
• Monoisotopic Mass: 1056.19701186
• SMILES: CC(=O)OCOC(=O)CN(CC(=O)OCOC(=O)C)c1c(OCCOc2c(ccc(c2)c2c3cc(Cl)c(=O)cc3oc3c2cc(Cl)c(O)c3)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)cc(C)cc1
• Canonical SMILES: CC(=O)OCOC(=O)CN(c1ccc(cc1OCCOc1cc(ccc1N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)c1c2cc(Cl)c(=O)cc2oc2c1cc(Cl)c(c2)O)C)CC(=O)OCOC(=O)C
• InChI: InChI=1S/C48H46Cl2N2O21/c1-26-6-8-36(51(18-44(59)69-22-65-27(2)53)19-45(60)70-23-66-28(3)54)42(12-26)63-10-11-64-43-13-31(48-32-14-34(49)38(57)16-40(32)73-41-17-39(58)35(50)15-33(41)48)7-9-37(43)52(20-46(61)71-24-67-29(4)55)21-47(62)72-25-68-30(5)56/h6-9,12-17,57H,10-11,18-25H2,1-5H3
• InChIKey: AMJRSUWJSRKGNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (acetyloxy)methyl 2-({2-[(acetyloxy)methoxy]-2-oxoethyl}[2-(2-{2-[bis({2-[(acetyloxy)methoxy]-2-oxoethyl})amino]-5-(2,7-dichloro-6-hydroxy-3-oxo-3H-xanthen-9-yl)phenoxy}ethoxy)-4-methylphenyl]amino)acetate
• IUPAC Traditional name: (acetyloxy)methyl 2-({2-[(acetyloxy)methoxy]-2-oxoethyl}[2-(2-{2-[bis({2-[(acetyloxy)methoxy]-2-oxoethyl})amino]-5-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)phenoxy}ethoxy)-4-methylphenyl]amino)acetate
• Synonyms: FLUO 3-AM

Database IDs

• CAS Number: 121714-22-5
• PubChem SID: 162091994
• PubChem CID: 16213075

CALCULATED PROPERTIES

• Acid pKa: 4.9365144
• H Acceptors: 15
• H Donor: 1
• LogD (pH = 5.5): 4.6666055
• LogD (pH = 7.4): 3.4645965
• Log P: 4.776138
• Molar Refractivity: 261.0943 cm^3
• Polarizability: 97.967705 Å^3
• Polar Surface Area: 281.87 Å^2
• Rotatable Bonds: 32
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C, Protect from light

DETAILS

MP Biomedicals - 02158059

Fluorescent indicator for intracellular calcium.

REFERENCES

• Kao, J.P.Y., et al., J. Biol. Chem. , 264 : 8179 (1989).