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

• ChemBase ID: 157956
• Molecular Formular: C24H42O21
• Molecular Mass: 666.57768
• Monoisotopic Mass: 666.22185836
• SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO)O)O)O)O
• Canonical SMILES: OC[C@H]1O[C@]([C@H]([C@@H]1O)O)(OC[C@@]1(O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O[C@@H]([C@H]([C@@H]1O)O)CO)CO[C@]1(CO)O[C@@H]([C@H]([C@@H]1O)O)CO
• InChI: InChI=1S/C24H42O21/c25-1-8-12(30)16(34)17(35)21(41-8)45-24(20(38)15(33)11(4-28)44-24)7-40-23(19(37)14(32)10(3-27)43-23)6-39-22(5-29)18(36)13(31)9(2-26)42-22/h8-21,25-38H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18+,19+,20+,21-,22-,23-,24+/m1/s1
• InChIKey: FLDFNEBHEXLZRX-DLQNOBSRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-2-({[(2R,3S,4S,5R)-2-({[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol; (2R,3R,4S,5S,6R)-2-(((2S,3S,4S,5R)-2-((((2R,3S,4S,5R)-2-((((2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl)oxy)methyl)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)me thyl)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2- yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
• IUPAC Traditional name: (2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-2-({[(2R,3S,4S,5R)-2-({[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol; (2R,3R,4S,5S,6R)-2-(((2S,3S,4S,5R)-2-((((2R,3S,4S,5R)-2-((((2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl)oxy)methyl)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)me thyl)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2- yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
• Synonyms: β-D-Fruf-(2->1)-β-D-Fruf-(2->1)-β-D-Fruf-(2<-->1)-α-D-Glup; Nystose; 蔗果四糖

Database IDs

• CAS Number: 13133-07-8
• MDL Number: MFCD00191672
• Beilstein Number: 6171779
• PubChem SID: 24880014; 162252092
• PubChem CID: 166775

CALCULATED PROPERTIES

• Acid pKa: 11.541185
• H Acceptors: 21
• H Donor: 14
• LogD (pH = 5.5): -7.721427
• LogD (pH = 7.4): -7.721458
• Log P: -7.7214265
• Molar Refractivity: 134.4755 cm^3
• Polarizability: 56.598408 Å^3
• Polar Surface Area: 347.83 Å^2
• Rotatable Bonds: 13
• 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: ≥98.0% (HPLC)
• Grade: analytical standard
• Description: Polymer, n=37-47
• Empirical Formula (Hill Notation): C24H42O21
• Classification: Genuine Natural Compounds