3-({6-[({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4H-chromen-4-one

• ChemBase ID: 130199
• Molecular Formular: C34H42O20
• Molecular Mass: 770.68528
• Monoisotopic Mass: 770.22694374
• SMILES: CC1C(C(C(C(O1)OC1C(C(OC(C1O)OCC1C(C(C(C(O1)Oc1c(oc2cc(cc(c2c1=O)O)OC)c1cc(c(cc1)O)O)O)O)O)C)O)O)O)O
• Canonical SMILES: COc1cc(O)c2c(c1)oc(c(c2=O)OC1OC(COC2OC(C)C(C(C2O)OC2OC(C)C(C(C2O)O)O)O)C(C(C1O)O)O)c1ccc(c(c1)O)O
• InChI: InChI=1S/C34H42O20/c1-10-20(38)24(42)26(44)33(50-10)53-30-21(39)11(2)49-32(28(30)46)48-9-18-22(40)25(43)27(45)34(52-18)54-31-23(41)19-16(37)7-13(47-3)8-17(19)51-29(31)12-4-5-14(35)15(36)6-12/h4-8,10-11,18,20-22,24-28,30,32-40,42-46H,9H2,1-3H3
• InChIKey: NMGVHLDIHNFGQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({6-[({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4H-chromen-4-one
• IUPAC Traditional name: xanthorhamnin
• Synonyms: Xanthorhamnin

Database IDs

• CAS Number: 1324-63-6
• PubChem SID: 162224483
• PubChem CID: 5351495; 56995003
• Wikipedia Title: Xanthorhamnin

CALCULATED PROPERTIES

• Acid pKa: 8.139617
• H Acceptors: 20
• H Donor: 11
• LogD (pH = 5.5): -1.44778
• LogD (pH = 7.4): -1.5217109
• Log P: -1.4467926
• Molar Refractivity: 175.497 cm^3
• Polarizability: 70.27196 Å^3
• Polar Surface Area: 313.44 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false