(2S,3R)-3-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-6-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 305685
• Molecular Formular: C21H30O9
• Molecular Mass: 426.4575
• Monoisotopic Mass: 426.18898254
• SMILES: c1(c(cc2c(c1C)C(=O)[C@@]([C@@H]2O)(C)CO)C)CCO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
• Canonical SMILES: OC[C@H]1O[C@@H](OCCc2c(C)cc3c(c2C)C(=O)[C@@]([C@@H]3O)(C)CO)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C21H30O9/c1-9-6-12-14(19(28)21(3,8-23)18(12)27)10(2)11(9)4-5-29-20-17(26)16(25)15(24)13(7-22)30-20/h6,13,15-18,20,22-27H,4-5,7-8H2,1-3H3/t13-,15-,16+,17-,18-,20-,21+/m1/s1
• InChIKey: VAENVHFVXODVEC-VXARULQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-6-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: (2S,3R)-3-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-6-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-3H-inden-1-one
• Synonyms: Epipterosin L 2'-O-glucoside

Database IDs

• CAS Number: 61117-89-3

CALCULATED PROPERTIES

• Acid pKa: 12.1942
• H Acceptors: 9
• H Donor: 6
• LogD (pH = 5.5): -0.6427997
• LogD (pH = 7.4): -0.6428066
• Log P: -0.6427996
• Molar Refractivity: 106.004 cm^3
• Polarizability: 41.57949 Å^3
• Polar Surface Area: 156.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder