(3R,4S,5R,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(phenylamino)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 183810
• Molecular Formular: C18H27NO10
• Molecular Mass: 417.40768
• Monoisotopic Mass: 417.16349607
• SMILES: C1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1CO)Nc1ccccc1)O)O
• Canonical SMILES: OC[C@H]1O[C@@H](Nc2ccccc2)[C@@H]([C@H]([C@@H]1OC1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O
• InChI: InChI=1S/C18H27NO10/c20-6-9-11(22)12(23)15(26)18(28-9)29-16-10(7-21)27-17(14(25)13(16)24)19-8-4-2-1-3-5-8/h1-5,9-26H,6-7H2/t9-,10-,11+,12+,13-,14-,15-,16-,17-,18?/m1/s1
• InChIKey: OBCAMZYNEBOEPP-VSLGMWJUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S,5R,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(phenylamino)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (3R,4S,5R,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(phenylamino)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Database IDs

• PubChem SID: 164239720
• PubChem CID: 16395800

CALCULATED PROPERTIES

• Acid pKa: 11.932205
• H Acceptors: 11
• H Donor: 8
• LogD (pH = 5.5): -2.738774
• LogD (pH = 7.4): -2.7387865
• Log P: -2.7387738
• Molar Refractivity: 96.3272 cm^3
• Polarizability: 38.81743 Å^3
• Polar Surface Area: 181.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds