3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

• ChemBase ID: 305435
• Molecular Formular: C26H28O15
• Molecular Mass: 580.49152
• Monoisotopic Mass: 580.1428202
• SMILES: c1(cc(c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)CO)c1ccc(cc1)O)O)O
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C26H28O15/c27-7-15-18(33)20(35)24(41-25-21(36)17(32)13(31)8-37-25)26(39-15)40-23-19(34)16-12(30)5-11(29)6-14(16)38-22(23)9-1-3-10(28)4-2-9/h1-6,13,15,17-18,20-21,24-33,35-36H,7-8H2/t13-,15-,17+,18-,20+,21-,24-,25+,26+/m1/s1
• InChIKey: RXAXTTGJEMODPY-CJNLAGEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: 3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
• Synonyms: Kaempferol 3-O-sambubioside; Leucoside

Database IDs

• CAS Number: 27661-51-4

CALCULATED PROPERTIES

• Acid pKa: 6.3723474
• H Acceptors: 15
• H Donor: 9
• LogD (pH = 5.5): -1.0362301
• LogD (pH = 7.4): -2.137892
• Log P: -0.9817707
• Molar Refractivity: 133.7454 cm^3
• Polarizability: 52.79694 Å^3
• Polar Surface Area: 245.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder