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

• ChemBase ID: 89920
• Molecular Formular: C30H52O26
• Molecular Mass: 828.71828
• Monoisotopic Mass: 828.27468178
• SMILES: O1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O[C@@H]1[C@H](O[C@@H](O[C@H]([C@@H]([C@@H](C=O)O)O)[C@H](CO)O)[C@@H]([C@H]1O)O)CO)O)O)O[C@H]1O[C@H]([C@H](O[C@H]2O[C@H]([C@H](O)[C@H]([C@@H]2O)O)CO)[C@H]([C@@H]1O)O)CO)CO
• Canonical SMILES: OC[C@@H]([C@@H]([C@@H]([C@@H](C=O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)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(37)13(39)23(8(38)2-32)53-28-20(46)16(42)25(10(4-34)50-28)55-30-22(48)18(44)26(12(6-36)52-30)56-29-21(47)17(43)24(11(5-35)51-29)54-27-19(45)15(41)14(40)9(3-33)49-27/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: FJCUPROCOFFUSR-SBMXKSKXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,5,6-tetrahydroxyhexanal
• IUPAC Traditional name: (2S,3R,4S,5S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,5,6-tetrahydroxyhexanal
• Synonyms: D-(+)-Cellopentaose

Database IDs

• CAS Number: 2240-27-9
• MDL Number: MFCD00151164
• PubChem SID: 162076775
• PubChem CID: 71299559

CALCULATED PROPERTIES

• Acid pKa: 11.457663
• 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

• Storage Warning: Irritant/Stote at -20°C