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

• ChemBase ID: 217542
• Molecular Formular: C33H40O20
• Molecular Mass: 756.6587
• Monoisotopic Mass: 756.21129368
• SMILES: c1(c(oc2c(c1=O)c(cc(c2)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)c1cc(c(O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)O[C@@H]2[C@H]([C@H]([C@@H](O[C@H]2C)O)O)O)O)O)cc1)O)O
• Canonical SMILES: OC[C@H]1O[C@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@H]1Oc1ccc(cc1O)c1oc2cc(O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)cc(c2c(=O)c1O)O)O)O
• InChI: InChI=1S/C33H40O20/c1-9-19(37)21(39)26(44)32(48-9)49-12-6-14(36)18-16(7-12)51-29(22(40)20(18)38)11-3-4-15(13(35)5-11)50-30-17(8-34)52-33(27(45)24(30)42)53-28-10(2)47-31(46)25(43)23(28)41/h3-7,9-10,17,19,21,23-28,30-37,39-46H,8H2,1-2H3/t9-,10-,17+,19-,21+,23-,24+,25+,26+,27+,28-,30-,31+,32-,33+/m0/s1
• InChIKey: RREUTBIFEJAKCA-JXVFMDLBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273452
• PubChem CID: 16407547

CALCULATED PROPERTIES

• Acid pKa: 8.0996275
• H Acceptors: 20
• H Donor: 12
• LogD (pH = 5.5): -2.0579371
• LogD (pH = 7.4): -2.1369667
• Log P: -2.0568523
• Molar Refractivity: 170.4769 cm^3
• Polarizability: 68.389725 Å^3
• Polar Surface Area: 324.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds