(2S,3R,4S,5R,6R)-2-{[(1S,3S,4S,5S,8R)-3-{[(2S,3R,4S,5S,6R)-2-{[(1S,3S,4S,5S,8R)-3-{[(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 134356
• Molecular Formular: C36H58O28
• Molecular Mass: 938.82892
• Monoisotopic Mass: 938.31146122
• SMILES: C1[C@@H]([C@H]([C@@H](O1)[C@@H](CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@H]([C@H]2[C@@H]([C@@H](O1)CO2)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@H]([C@H]2[C@@H]([C@@H](O1)CO2)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O)O)O
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H]3CO[C@H]2[C@@H]([C@@H](O3)O[C@H]2[C@@H](O)[C@@H](CO)O[C@H]([C@@H]2O)O[C@@H]2[C@@H](O)CO[C@H]2[C@@H](CO)O)O)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H]2CO[C@@H]([C@@H]1O)[C@@H]2O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O
• InChI: InChI=1S/C36H58O28/c37-1-8(41)24-25(9(42)5-52-24)60-33-20(48)28(16(44)11(3-39)56-33)63-36-23(51)31-27(14(59-36)7-54-31)62-34-21(49)29(17(45)12(4-40)57-34)64-35-22(50)30-26(13(58-35)6-53-30)61-32-19(47)18(46)15(43)10(2-38)55-32/h8-51H,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+/m1/s1
• InChIKey: MDDTZRQNBOQDHS-NRTBGCROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5R,6R)-2-{[(1S,3S,4S,5S,8R)-3-{[(2S,3R,4S,5S,6R)-2-{[(1S,3S,4S,5S,8R)-3-{[(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2S,3R,4S,5R,6R)-2-{[(1S,3S,4S,5S,8R)-3-{[(2S,3R,4S,5S,6R)-2-{[(1S,3S,4S,5S,8R)-3-{[(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: Neoagarohexaitol

Database IDs

• CAS Number: 68289-59-8
• PubChem SID: 162228632
• PubChem CID: 71308792

CALCULATED PROPERTIES

• Acid pKa: 11.6103735
• H Acceptors: 28
• H Donor: 15
• LogD (pH = 5.5): -9.099087
• LogD (pH = 7.4): -9.099113
• Log P: -9.099087
• Molar Refractivity: 189.9398 cm^3
• Polarizability: 80.82972 Å^3
• Polar Surface Area: 423.44 Å^2
• Rotatable Bonds: 15
• 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

DETAILS

Sigma Aldrich - N0763

Preparation Note
Prepared enzymatically from agar