[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-bromooxan-3-yl]oxy}oxan-2-yl]methyl acetate

• ChemBase ID: 131888
• Molecular Formular: C26H35BrO17
• Molecular Mass: 699.4499
• Monoisotopic Mass: 698.10576166
• SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)Br)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Br)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C26H35BrO17/c1-10(28)35-8-17-20(21(38-13(4)31)23(25(27)42-17)40-15(6)33)44-26-24(41-16(7)34)22(39-14(5)32)19(37-12(3)30)18(43-26)9-36-11(2)29/h17-26H,8-9H2,1-7H3/t17-,18-,19-,20-,21+,22+,23-,24-,25-,26-/m1/s1
• InChIKey: NLFHLQWXGDPOME-PCIRLDFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-bromooxan-3-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-bromooxan-3-yl]oxy}oxan-2-yl]methyl acetate
• Synonyms: α-Bromohepta-O-acetylmaltose; Acetobromo-α-maltose

Database IDs

• CAS Number: 14257-35-3
• MDL Number: MFCD00069838
• PubChem SID: 162226165
• PubChem CID: 13021220

CALCULATED PROPERTIES

• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): -1.0972382
• LogD (pH = 7.4): -1.0972382
• Log P: -1.0972382
• Molar Refractivity: 138.7514 cm^3
• Polarizability: 58.196537 Å^3
• Polar Surface Area: 211.79 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 23/24/25-36/37/38
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• Storage Temperature: -20°C

Product Information

• Contains: 1% BaCO3 as stabilizer
• Shipped in: dry ice