(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-3-one

• ChemBase ID: 305475
• Molecular Formular: C25H32O11
• Molecular Mass: 508.51498
• Monoisotopic Mass: 508.19446184
• SMILES: c1(c(ccc(c1)CCC(=O)C[C@H](CCc1ccc(c(c1)O)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O)O
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@H](CC(=O)CCc2ccc(c(c2)O)O)CCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C25H32O11/c26-12-21-22(32)23(33)24(34)25(36-21)35-16(6-2-14-4-8-18(29)20(31)10-14)11-15(27)5-1-13-3-7-17(28)19(30)9-13/h3-4,7-10,16,21-26,28-34H,1-2,5-6,11-12H2/t16-,21+,22+,23-,24+,25+/m0/s1
• InChIKey: LDAXQCVBWKSHLB-NAPQKZHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-1,7-bis(3,4-dihydroxyphenyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-3-one
• IUPAC Traditional name: (5S)-1,7-bis(3,4-dihydroxyphenyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-3-one
• Synonyms: Hirsutanonol 5-O-glucoside

Database IDs

• CAS Number: 93915-36-7

CALCULATED PROPERTIES

• Acid pKa: 9.083608
• H Acceptors: 11
• H Donor: 8
• LogD (pH = 5.5): 1.3372135
• LogD (pH = 7.4): 1.3284342
• Log P: 1.337326
• Molar Refractivity: 125.895 cm^3
• Polarizability: 49.592678 Å^3
• Polar Surface Area: 197.37 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 97.0