sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{4-[1-(4-hydroxyphenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]phenoxy}oxane-2-carboxylate

• ChemBase ID: 132906
• Molecular Formular: C26H21NaO10
• Molecular Mass: 516.42871
• Monoisotopic Mass: 516.10324115
• SMILES: c1ccc2c(c1)C(=O)OC2(c1ccc(cc1)O)c1ccc(cc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)[O-])O)O)O.[Na+]
• Canonical SMILES: Oc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(cc1)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O.[Na+]
• InChI: InChI=1S/C26H22O10.Na/c27-15-9-5-13(6-10-15)26(18-4-2-1-3-17(18)24(33)36-26)14-7-11-16(12-8-14)34-25-21(30)19(28)20(29)22(35-25)23(31)32;/h1-12,19-22,25,27-30H,(H,31,32);/q;+1/p-1/t19-,20-,21+,22-,25+,26?;/m0./s1
• InChIKey: GBLJULUMBNYFAK-PDFLYTMFSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{4-[1-(4-hydroxyphenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]phenoxy}oxane-2-carboxylate
• IUPAC Traditional name: sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{4-[1-(4-hydroxyphenyl)-3-oxo-2-benzofuran-1-yl]phenoxy}oxane-2-carboxylate
• Synonyms: Phenolphthalein β-D-glucuronide sodium salt; 酚酞单-β-葡糖苷酸; 酚酞葡糖醛酸; 苯酚 β-D-葡萄糖醛酸 钠盐

Database IDs

• CAS Number: 6820-54-8
• EC Number: 229-896-3
• MDL Number: MFCD00051200
• PubChem SID: 162227183
• PubChem CID: 23708193

CALCULATED PROPERTIES

• Acid pKa: 3.1979644
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): 0.12625562
• LogD (pH = 7.4): -1.0440563
• Log P: 2.4055078
• Molar Refractivity: 133.8862 cm^3
• Polarizability: 47.870895 Å^3
• Polar Surface Area: 165.81 Å^2
• Rotatable Bonds: 5
• 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: -20°C

Product Information

• Biological Source: from rabbit urine