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

• ChemBase ID: 163074
• Molecular Formular: C26H35BrO17
• Molecular Mass: 699.4499
• Monoisotopic Mass: 698.10576166
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)O[C@H]1[C@@H]([C@@H](O[C@@H]([C@H]1OC(=O)C)Br)COC(=O)C)OC(=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]1OC(=O)C)O[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
• InChI: InChI=1S/C26H35BrO17/c1-10(28)35-8-17-19(37-12(3)30)21(23(25(27)42-17)40-15(6)33)44-26-24(41-16(7)34)22(39-14(5)32)20(38-13(4)31)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: OCVWJMGXJXJBCO-VRECAULFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5R,6R)-3,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-bromooxan-4-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5R,6R)-3,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-bromooxan-4-yl]oxy}oxan-2-yl]methyl acetate
• Synonyms: 3-O-(2,3,4,6-Tetra-O-acetyl-β-D-glucopyranosyl)-α-D-glucopyranosyl Bromide Triacetate; Acetobromolaminaribiose; Bromo 2,4,6-Tri-O-acetyl-3-O-(2,3,4,6-tetra-O-acetyl -b-D-glucopyranosyl)-α-D-glucopyranoside

Database IDs

• CAS Number: 23202-66-6
• PubChem SID: 162257209
• PubChem CID: 10532741

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

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: White Crystalline Solid
• Melting Point: 148-150°C