N-(4-{[3-acetamido-5-({4-[(3-{[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-6-{[(3-{[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]methyl}-3,5-dihydroxyoxan-2-yl}oxy)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5,6-trihydroxy-1-oxohexan-2-yl)acetamide

• ChemBase ID: 132933
• Molecular Formular: C62H104N4O46
• Molecular Mass: 1641.48836
• Monoisotopic Mass: 1640.59217187
• SMILES: CC(=O)NC1C(C(C(OC1OC1C(C(C(OC1OCC1C(C(C(C(O1)OC1C(OC(C(C1O)NC(=O)C)OC(C(CO)O)C(C(C=O)NC(=O)C)O)CO)O)OC1C(C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)O)NC(=O)C)O)CO)O)O)CO)OC1C(C(C(C(O1)CO)O)O)O)O
• Canonical SMILES: O=CC(C(C(C(CO)O)OC1OC(CO)C(C(C1NC(=O)C)O)OC1OC(COC2OC(CO)C(C(C2OC2OC(CO)C(C(C2NC(=O)C)O)OC2OC(CO)C(C(C2O)O)O)O)O)C(C(C1O)OC1OC(CO)C(C(C1OC1OC(CO)C(C(C1NC(=O)C)O)OC1OC(CO)C(C(C1O)O)O)O)O)O)O)NC(=O)C
• InChI: InChI=1S/C62H104N4O46/c1-15(76)63-19(5-67)32(81)48(20(80)6-68)106-55-29(64-16(2)77)38(87)51(27(13-75)102-55)109-60-47(96)52(110-62-54(44(93)36(85)24(10-72)101-62)112-57-31(66-18(4)79)40(89)50(26(12-74)104-57)108-59-46(95)42(91)34(83)22(8-70)99-59)37(86)28(105-60)14-97-61-53(43(92)35(84)23(9-71)100-61)111-56-30(65-17(3)78)39(88)49(25(11-73)103-56)107-58-45(94)41(90)33(82)21(7-69)98-58/h5,19-62,68-75,80-96H,6-14H2,1-4H3,(H,63,76)(H,64,77)(H,65,78)(H,66,79)
• InChIKey: JMUPMJGUKXYCMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[3-acetamido-5-({4-[(3-{[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-6-{[(3-{[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]methyl}-3,5-dihydroxyoxan-2-yl}oxy)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5,6-trihydroxy-1-oxohexan-2-yl)acetamide
• IUPAC Traditional name: N-(4-{[3-acetamido-5-({4-[(3-{[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-6-{[(3-{[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]methyl}-3,5-dihydroxyoxan-2-yl}oxy)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5,6-trihydroxy-1-oxohexan-2-yl)acetamide
• Synonyms: MCP-3; Monocyte Chemotactic Protein-3 human

Database IDs

• MDL Number: MFCD01094591
• PubChem SID: 24897273; 162227210
• PubChem CID: 3613011

CALCULATED PROPERTIES

• Acid pKa: 11.162354
• H Acceptors: 46
• H Donor: 29
• LogD (pH = 5.5): -18.887188
• LogD (pH = 7.4): -18.887257
• Log P: -18.887186
• Molar Refractivity: 341.0572 cm^3
• Polarizability: 142.74483 Å^3
• Polar Surface Area: 786.9 Å^2
• Rotatable Bonds: 33
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: lyophilized powder

Safety Information

• European Hazard Symbols: Toxic (T)
• Risk Statements: 23/24/25-36/37/38
• Safety Statements: 26-36/37/39-45
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: human ... CCL7(6354)

Product Information

• Purity: ≥97% (SDS-PAGE)
• Suitability: cell culture tested
• Impurities: endotoxin, tested
• Recombinant: expressed in E. coli

DETAILS

Sigma Aldrich - M8543

Analysis Note
The biological activity is measured by its ability to chemoattract mouse BaF/3 cells transfected with human CCR2A.
Physical form
Lyophilized from 30% acetonitrile and 0.1% trifluoroacetic acid containing 50 μg bovine serum albumin per 1 μg of cytokine.