(2R,4S,5S)-2-{[(3S,4R,6R)-6-{[(3S,4R,6R)-6-{[(3S,4R,6R)-6-{[(3S,4R,6R)-6-{[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 172517
• Molecular Formular: C42H72O36
• Molecular Mass: 1152.99948
• Monoisotopic Mass: 1152.38032862
• SMILES: [C@@H]1([C@@H](C([C@H](OC1CO)O[C@H]1[C@@H](C([C@H](OC1CO)O[C@H]1[C@@H](C([C@H](OC1CO)O[C@H]1[C@@H](C([C@H](OC1CO)O[C@H]1[C@@H](C([C@H](OC1CO)O[C@H]1[C@@H](C([C@H](OC1CO)O[C@H]1[C@@H](C(C(OC1CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O
• Canonical SMILES: OCC1O[C@H](O[C@@H]2C(CO)O[C@@H](C([C@H]2O)O)O[C@@H]2C(CO)O[C@@H](C([C@H]2O)O)O[C@@H]2C(CO)OC(C([C@H]2O)O)O)C([C@H]([C@@H]1O[C@H]1OC(CO)[C@H]([C@@H](C1O)O)O[C@H]1OC(CO)[C@H]([C@@H](C1O)O)O[C@H]1OC(CO)[C@H]([C@@H](C1O)O)O)O)O
• InChI: InChI=1S/C42H72O36/c43-1-8-15(50)16(51)24(59)37(67-8)74-31-10(3-45)69-39(26(61)18(31)53)76-33-12(5-47)71-41(28(63)20(33)55)78-35-14(7-49)72-42(29(64)22(35)57)77-34-13(6-48)70-40(27(62)21(34)56)75-32-11(4-46)68-38(25(60)19(32)54)73-30-9(2-44)66-36(65)23(58)17(30)52/h8-65H,1-7H2/t8?,9?,10?,11?,12?,13?,14?,15-,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-,41-,42-/m1/s1
• InChIKey: BNABBHGYYMZMOA-HIXKJGJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S,5S)-2-{[(3S,4R,6R)-6-{[(3S,4R,6R)-6-{[(3S,4R,6R)-6-{[(3S,4R,6R)-6-{[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2R,4S,5S)-2-{[(3S,4R,6R)-6-{[(3S,4R,6R)-6-{[(3S,4R,6R)-6-{[(3S,4R,6R)-6-{[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: Amyloheptaose; Maltohexaose DP7; Maltoheptaose; O-α-D-glucopyranosyl-(1-4)-O-α-D-glucopyranosyl-(1-4)-O-α-D-glucopyranosyl-(1-4)-O-α-D-glucopyranosyl-(1-4)-O-α-D-glucopyranosyl-(1-4)-O-α-D-glucopyranosyl-(1-4)-D-glucose

Database IDs

• CAS Number: 34620-78-5
• PubChem SID: 164228427
• PubChem CID: 71749890

CALCULATED PROPERTIES

• Acid pKa: 11.131651
• H Acceptors: 36
• H Donor: 23
• LogD (pH = 5.5): -13.557554
• LogD (pH = 7.4): -13.557633
• Log P: -13.557553
• Molar Refractivity: 230.4032 cm^3
• Polarizability: 98.04164 Å^3
• Polar Surface Area: 585.28 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid
• Melting Point: 220-222°C

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - M160050

A novel glucosylation enzyme.

REFERENCES

• Kuriki, T., et al.: J. Biosci. Bioeng., 87, 557 (1999)
• Meulenbeld, G., et al.: Biotechnol. Bioeng., 70, 363 (1999)
• Moon, Y., et al.: J. Agric. Food Chem., 54, 1230 (1999)