[(1S,4aR,5S,7aS)-5-hydroxy-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate

• ChemBase ID: 304428
• Molecular Formular: C22H26O11
• Molecular Mass: 466.43524
• Monoisotopic Mass: 466.14751165
• SMILES: [C@H]12[C@H]([C@@H](OC=C1)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)C(=C[C@H]2O)COC(=O)c1ccc(cc1)O
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2C(=C[C@H]3O)COC(=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2/t13-,14+,15+,16+,17+,18-,19+,21-,22-/m0/s1
• InChIKey: GLACGTLACKLUJX-QNAXTHAFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,4aR,5S,7aS)-5-hydroxy-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate
• IUPAC Traditional name: agnuside
• Synonyms: Agnuside

Database IDs

• CAS Number: 11027-63-7

CALCULATED PROPERTIES

• Acid pKa: 8.49591
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): -0.99057055
• LogD (pH = 7.4): -1.0233964
• Log P: -0.9901354
• Molar Refractivity: 110.9797 cm^3
• Polarizability: 43.893402 Å^3
• Polar Surface Area: 175.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 97.5