3-Ketobutylidene 2-chloro-4-nitrophenylmaltopentaoside
[CAS# 136345-76-1]

Identification

• Name: 3-Ketobutylidene 2-chloro-4-nitrophenylmaltopentaoside
• Synonyms: 1-[(4Ar,6R,7R,8R,8As)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-6-(2-Chloro-4-Nitro-Phenoxy)-4,5-Dihydroxy-2-(Hydroxymethyl)Tetrahydropyran-3-Yl]Oxy-4,5-Dihydroxy-2-(Hydroxymethyl)Tetrahydropyran-3-Yl]Oxy-4,5-Dihydroxy-2-(Hydroxymethyl)Tetrahydropyran-3-Yl]Oxy-4,5-Dihydroxy-2-(Hydroxymethyl)Tetrahydropyran-3-Yl]Oxy-7,8-Dihydroxy-4,4A,6,7,8,8A-Hexahydropyrano[5,6-D][1,3]Dioxin-2-Yl]Propan-2-One; 1-[(4Ar,6R,7R,8R,8As)-6-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6S)-6-(2-Chloro-4-Nitrophenoxy)-4,5-Dihydroxy-2-(Hydroxymethyl)-3-Tetrahydropyranyl]Oxy]-4,5-Dihydroxy-2-(Hydroxymethyl)-3-Tetrahydropyranyl]Oxy]-4,5-Dihydroxy-2-(Hydroxymethyl)-3-Tetrahydropyranyl]Oxy]-4,5-Dihydroxy-2-(Hydroxymethyl)-3-Tetrahydropyranyl]Oxy]-7,8-Dihydroxy-4,4A,6,7,8,8A-Hexahydropyrano[5,6-D][1,3]Dioxin-2-Yl]Propan-2-One; 1-[(4Ar,6R,7R,8R,8As)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-6-(2-Chloro-4-Nitro-Phenoxy)-4,5-Dihydroxy-2-Methylol-Tetrahydropyran-3-Yl]Oxy-4,5-Dihydroxy-2-Methylol-Tetrahydropyran-3-Yl]Oxy-4,5-Dihydroxy-2-Methylol-Tetrahydropyran-3-Yl]Oxy-4,5-Dihydroxy-2-Methylol-Tetrahydropyran-3-Yl]Oxy-7,8-Dihydroxy-4,4A,6,7,8,8A-Hexahydropyrano[5,6-D][1,3]Dioxin-2-Yl]Acetone
• Molecular Formula: C₄₀H₅₈ClNO₂₉
• Molecular Weight: 1052.34
• CAS Registry Number: 136345-76-1
• SMILES: [C@@H]17OC(OC[C@H]1O[C@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)OC4=CC=C([N+]([O-])=O)C=C4Cl)O[C@@H]5CO)O[C@@H]6CO)[C@H](O)[C@H]7O)CC(=O)C
• InChI: 1S/C40H58ClNO29/c1-11(47)4-20-60-10-19-35(67-20)25(52)30(57)40(66-19)71-34-18(9-46)65-39(29(56)24(34)51)70-33-17(8-45)64-38(28(55)23(33)50)69-32-16(7-44)63-37(27(54)22(32)49)68-31-15(6-43)62-36(26(53)21(31)48)61-14-3-2-12(42(58)59)5-13(14)41/h2-3,5,15-40,43-46,48-57H,4,6-10H2,1H3/t15-,16-,17-,18-,19-,20?,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-/m1/s1
• InChIKey: XOPIENHSVNOKRX-RZXBMSGGSA-N

Properties

• Density: 1.773g/cm³ (Cal.)
• Boiling point: 1278.797°C at 760 mmHg (Cal.)
• Flash point: 727.19°C (Cal.)