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

• ChemBase ID: 166781
• Molecular Formular: C26H37ClN2O15
• Molecular Mass: 653.02938
• Monoisotopic Mass: 652.18824617
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)O[C@H]1[C@@H]([C@@H]([C@H](O[C@H]1COC(=O)C)Cl)NC(=O)C)OC(=O)C)NC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@H](Cl)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](COC(=O)C)[C@H]([C@@H]([C@@H]1NC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C26H37ClN2O15/c1-10(30)28-19-23(40-15(6)35)22(17(42-25(19)27)8-37-12(3)32)44-26-20(29-11(2)31)24(41-16(7)36)21(39-14(5)34)18(43-26)9-38-13(4)33/h17-26H,8-9H2,1-7H3,(H,28,30)(H,29,31)/t17-,18-,19-,20-,21-,22-,23-,24-,25+,26+/m1/s1
• InChIKey: ZIRWPGALWMJCOT-JWVYPJMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-6-{[(2R,3S,4R,5R,6R)-4-(acetyloxy)-2-[(acetyloxy)methyl]-6-chloro-5-acetamidooxan-3-yl]oxy}-5-acetamidooxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-6-{[(2R,3S,4R,5R,6R)-4-(acetyloxy)-2-[(acetyloxy)methyl]-6-chloro-5-acetamidooxan-3-yl]oxy}-5-acetamidooxan-2-yl]methyl acetate
• Synonyms: 2-(Acetylamino)-2-deoxy-4-O-[3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl]-α-D-glucopyranosyl Chloride 3,6-Diacetate; 2-Acetamido-4-O-(2-acetamido-2-deoxy-β-D-glucopyranosyl)-2-deoxy-glucopyranosyl Chloride 3,3',4',6,6'-Pentaacetate; N,N'-Diacetyl-3,6,3',4',6'-penta-O-acetyl-1-chlorochitobioside

Database IDs

• CAS Number: 7531-49-9
• PubChem SID: 162260914
• PubChem CID: 14236332

CALCULATED PROPERTIES

• Acid pKa: 11.349665
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): -1.8800611
• LogD (pH = 7.4): -1.8801033
• Log P: -1.8800602
• Molar Refractivity: 139.8344 cm^3
• Polarizability: 57.97136 Å^3
• Polar Surface Area: 217.39 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid