2-phenyl-3-[(2S,5S)-3,4,5-trihydroxy-6-({[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]propanenitrile

• ChemBase ID: 220770
• Molecular Formular: C21H29NO10
• Molecular Mass: 455.45566
• Monoisotopic Mass: 455.17914613
• SMILES: C1(C([C@@H](C(O[C@H]1OCC1O[C@H](C(C([C@@H]1O)O)O)CC(C#N)c1ccccc1)CO)O)O)O
• Canonical SMILES: OCC1O[C@@H](OCC2O[C@@H](CC(c3ccccc3)C#N)C(C([C@@H]2O)O)O)C(C([C@@H]1O)O)O
• InChI: InChI=1S/C21H29NO10/c22-7-11(10-4-2-1-3-5-10)6-12-15(24)18(27)17(26)14(31-12)9-30-21-20(29)19(28)16(25)13(8-23)32-21/h1-5,11-21,23-29H,6,8-9H2/t11?,12-,13?,14?,15?,16+,17+,18?,19?,20?,21+/m0/s1
• InChIKey: GKCXGCQQCXLEAU-MDAHVGTMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-3-[(2S,5S)-3,4,5-trihydroxy-6-({[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]propanenitrile
• IUPAC Traditional name: 2-phenyl-3-[(2S,5S)-3,4,5-trihydroxy-6-({[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]propanenitrile

Database IDs

• PubChem SID: 164276680
• PubChem CID: 42648662

CALCULATED PROPERTIES

• Acid pKa: 12.024152
• H Acceptors: 11
• H Donor: 7
• LogD (pH = 5.5): -2.5409877
• LogD (pH = 7.4): -2.5409977
• Log P: -2.5409875
• Molar Refractivity: 106.1648 cm^3
• Polarizability: 43.01038 Å^3
• Polar Surface Area: 193.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds