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

• ChemBase ID: 133408
• Molecular Formular: C30H52O26
• Molecular Mass: 828.71828
• Monoisotopic Mass: 828.27468178
• SMILES: C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC[C@H]([C@H]([C@@H]([C@@H](C=O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O
• Canonical SMILES: O=C[C@H]([C@H]([C@@H]([C@@H](CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O
• InChI: InChI=1S/C30H52O26/c31-1-7(35)25(55-29-22(46)19(43)15(39)10(3-33)52-29)13(37)8(36)5-49-28-24(48)26(56-30-23(47)20(44)16(40)11(4-34)53-30)17(41)12(54-28)6-50-27-21(45)18(42)14(38)9(2-32)51-27/h1,7-30,32-48H,2-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18+,19+,20+,21+,22+,23+,24+,25-,26+,27+,28+,29-,30-/m1/s1
• InChIKey: YPQGRSSAXDUGEC-LHCUGFEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4R,5R)-6-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,4,5-trihydroxy-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanal
• IUPAC Traditional name: (2S,3S,4R,5R)-6-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,4,5-trihydroxy-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanal
• Synonyms: α-Man-(1→3)(α-Man-[1→6])-α-Man-(1→6)(α-Man-[1→3])-Man; 3α,6α-Mannopentaose

Database IDs

• CAS Number: 112828-69-0
• MDL Number: MFCD01310886
• PubChem SID: 162227685
• PubChem CID: 71308662

CALCULATED PROPERTIES

• Acid pKa: 11.454129
• H Acceptors: 26
• H Donor: 17
• LogD (pH = 5.5): -10.651704
• LogD (pH = 7.4): -10.651741
• Log P: -10.651703
• Molar Refractivity: 166.9988 cm^3
• Polarizability: 70.50884 Å^3
• Polar Surface Area: 434.82 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥85%

DETAILS

Sigma Aldrich - M0925

Application
Core structure of some triantennary N-linked oligosaccharides