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

• ChemBase ID: 119208
• Molecular Formular: C27H32O15
• Molecular Mass: 596.53398
• Monoisotopic Mass: 596.17412032
• SMILES: [C@H]1([C@H](O[C@H]([C@@H]([C@H]1O)O)CO)Oc1cc2c(c(=O)cc(o2)c2ccc(cc2)O)c(c1)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O.O
• Canonical SMILES: OC[C@@H]1O[C@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O.O
• InChI: InChI=1S/C27H30O14.H2O/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11;/h2-8,10,18,20-30,32-36H,9H2,1H3;1H2/t10-,18-,20-,21-,22+,23+,24+,25-,26-,27-;/m0./s1
• InChIKey: NOUZGDOARWOUCS-YYQLVOQSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one hydrate
• IUPAC Traditional name: 7-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one hydrate
• Synonyms: 7-(((2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4 -one hydrate

Database IDs

• PubChem SID: 162107418
• PubChem CID: 44658588

CALCULATED PROPERTIES

• Acid pKa: 8.305497
• H Acceptors: 14
• H Donor: 8
• LogD (pH = 5.5): -0.285979
• LogD (pH = 7.4): -0.3371966
• Log P: -0.28530464
• Molar Refractivity: 135.9279 cm^3
• Polarizability: 53.925617 Å^3
• Polar Surface Area: 225.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: H2O
• Classification: Genuine Natural Compounds