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

• ChemBase ID: 161952
• Molecular Formular: C19H28O14S
• Molecular Mass: 512.48222
• Monoisotopic Mass: 512.11997658
• SMILES: [C@H]1([C@@H]([C@@H]([C@@H](O[C@H]1CO)O[C@H]1[C@@H]([C@@H]([C@@H](O[C@H]1CO)OCc1ccccc1)O)O)O)OS(=O)(=O)O)O
• Canonical SMILES: OC[C@@H]1O[C@@H](OCc2ccccc2)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)OS(=O)(=O)O)O)O)O
• InChI: InChI=1S/C19H28O14S/c20-6-10-12(22)17(33-34(26,27)28)15(25)19(30-10)32-16-11(7-21)31-18(14(24)13(16)23)29-8-9-4-2-1-3-5-9/h1-5,10-25H,6-8H2,(H,26,27,28)/t10-,11-,12+,13-,14-,15-,16-,17+,18-,19+/m1/s1
• InChIKey: FZRNAGXWPBGNPZ-OVEGTFSFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-(benzyloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid
• IUPAC Traditional name: [(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-(benzyloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid
• Synonyms: Phenylmethyl 4-O-(3-O-Sulfo-β-D-galactopyranosyl)-β-D-glucopyranoside; Benzyl 3'-Sulfo-β-D-lactoside

Database IDs

• CAS Number: 753443-09-3
• PubChem SID: 162256087
• PubChem CID: 71313931

CALCULATED PROPERTIES

• Acid pKa: -1.9447182
• H Acceptors: 13
• H Donor: 7
• LogD (pH = 5.5): -4.6571846
• LogD (pH = 7.4): -4.6572003
• Log P: -4.094858
• Molar Refractivity: 107.6923 cm^3
• Polarizability: 45.15819 Å^3
• Polar Surface Area: 221.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: White Solid
• Melting Point: 140°C dec.