(acetyloxy)methyl 2-({2-[(acetyloxy)methoxy]-2-oxoethyl}[2-(2-{2-[bis({2-[(acetyloxy)methoxy]-2-oxoethyl})amino]-5-[hydroxy(6-nitro-2H-1,3-benzodioxol-5-yl)methyl]phenoxy}ethoxy)-4-methylphenyl]amino)acetate

• ChemBase ID: 155972
• Molecular Formular: C43H47N3O23
• Molecular Mass: 973.83958
• Monoisotopic Mass: 973.26003478
• SMILES: Cc1ccc(c(c1)OCCOc1cc(ccc1N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)C(c1cc2c(cc1[N+](=O)[O-])OCO2)O)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C
• Canonical SMILES: CC(=O)OCOC(=O)CN(c1ccc(cc1OCCOc1cc(ccc1N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)C(c1cc2OCOc2cc1[N+](=O)[O-])O)C)CC(=O)OCOC(=O)C
• InChI: InChI=1S/C43H47N3O23/c1-25-6-8-32(44(16-39(51)66-20-60-26(2)47)17-40(52)67-21-61-27(3)48)35(12-25)58-10-11-59-36-13-30(43(55)31-14-37-38(65-24-64-37)15-34(31)46(56)57)7-9-33(36)45(18-41(53)68-22-62-28(4)49)19-42(54)69-23-63-29(5)50/h6-9,12-15,43,55H,10-11,16-24H2,1-5H3
• InChIKey: KGQNBQFELVBWSX-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-[hydroxy(6-nitro-2H-1,3-benzodioxol-5-yl)methyl]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-[hydroxy(6-nitro-2H-1,3-benzodioxol-5-yl)methyl]phenoxy}ethoxy)-4-methylphenyl]amino)acetate
• Synonyms: Nitr 5 tetrakis(acetoxymethyl ester); Nitr 5/AM

Database IDs

• CAS Number: 209161-73-9
• MDL Number: MFCD00077381
• PubChem SID: 162250110; 24886417
• PubChem CID: 3652777

CALCULATED PROPERTIES

• Acid pKa: 13.247597
• H Acceptors: 17
• H Donor: 1
• LogD (pH = 5.5): 2.709248
• LogD (pH = 7.4): 2.7092476
• Log P: 2.709248
• Molar Refractivity: 225.5901 cm^3
• Polarizability: 89.009445 Å^3
• Polar Surface Area: 319.85 Å^2
• Rotatable Bonds: 34
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥90% (HPLC)
• Suitability: suitable for fluorescence
• Shipped in: wet ice
• Empirical Formula (Hill Notation): C43H47N3O23

DETAILS

Sigma Aldrich - 72543

Application
Acetoxymethyl ester of Nitr 5. For loading the chelator into the cell where it is cleaved by cytoplasmic esterases.