methyl 3-[(2-{[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}ethyl)sulfanyl]propanoate

• ChemBase ID: 131150
• Molecular Formular: C20H35NO13S
• Molecular Mass: 529.5558
• Monoisotopic Mass: 529.18291119
• SMILES: CC(=O)NC1C(C(C(OC1OCCSCCC(=O)OC)CO)OC1C(C(C(C(O1)CO)O)O)O)O
• Canonical SMILES: OCC1OC(OCCSCCC(=O)OC)C(C(C1OC1OC(CO)C(C(C1O)O)O)O)NC(=O)C
• InChI: InChI=1S/C20H35NO13S/c1-9(24)21-13-15(27)18(34-20-17(29)16(28)14(26)10(7-22)32-20)11(8-23)33-19(13)31-4-6-35-5-3-12(25)30-2/h10-11,13-20,22-23,26-29H,3-8H2,1-2H3,(H,21,24)
• InChIKey: SOTZBTNFTFOSAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2-{[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}ethyl)sulfanyl]propanoate
• IUPAC Traditional name: methyl 3-[(2-{[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}ethyl)sulfanyl]propanoate
• Synonyms: β-D-Gal-(1→4)-β-D-GlcNAc-1→O-CETE; Carbomethoxyethylthioethyl 2-acetamido-2-deoxy-4-O-β-D-galactopyranosyl-β-D-glucopyranoside

Database IDs

• CAS Number: 87019-31-6
• MDL Number: MFCD00054952
• PubChem SID: 24893044; 162225428
• PubChem CID: 5046515

CALCULATED PROPERTIES

• Acid pKa: 11.900638
• H Acceptors: 12
• H Donor: 7
• LogD (pH = 5.5): -3.7988026
• LogD (pH = 7.4): -3.7988153
• Log P: -3.7988024
• Molar Refractivity: 116.9174 cm^3
• Polarizability: 48.116352 Å^3
• Polar Surface Area: 213.7 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C