N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)oxan-3-yl]acetamide

• ChemBase ID: 189161
• Molecular Formular: C21H25NO8
• Molecular Mass: 419.4251
• Monoisotopic Mass: 419.15801677
• SMILES: [C@@H]1([C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)Oc1cc2oc(=O)c3c(c2cc1)CCCC3)NC(=O)C
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)c2c3CCCC2)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
• InChI: InChI=1S/C21H25NO8/c1-10(24)22-17-19(26)18(25)16(9-23)30-21(17)28-11-6-7-13-12-4-2-3-5-14(12)20(27)29-15(13)8-11/h6-8,16-19,21,23,25-26H,2-5,9H2,1H3,(H,22,24)/t16-,17-,18-,19-,21-/m1/s1
• InChIKey: SWXRGEVQPIRDCT-DRJBRKBZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)oxan-3-yl]acetamide
• IUPAC Traditional name: N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-({6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)oxan-3-yl]acetamide

Database IDs

• PubChem SID: 164245071
• PubChem CID: 11873968

CALCULATED PROPERTIES

• Acid pKa: 11.87783
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.04404714
• LogD (pH = 7.4): 0.044034563
• Log P: 0.044047527
• Molar Refractivity: 102.8141 cm^3
• Polarizability: 40.913036 Å^3
• Polar Surface Area: 134.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds