5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ4-chromen-1-ylium

• ChemBase ID: 126887
• Molecular Formular: C30H27O14+
• Molecular Mass: 611.52698
• Monoisotopic Mass: 611.14008054
• SMILES: c1cc(ccc1/C=C/C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)Oc1cc2c(cc(cc2[o+]c1c1cc(c(c(c1)O)O)O)O)O)O)O)O)O
• Canonical SMILES: O=C(OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2cc(O)c(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O)/C=C/c1ccc(cc1)O
• InChI: InChI=1S/C30H26O14/c31-15-4-1-13(2-5-15)3-6-24(36)41-12-23-26(38)27(39)28(40)30(44-23)43-22-11-17-18(33)9-16(32)10-21(17)42-29(22)14-7-19(34)25(37)20(35)8-14/h1-11,23,26-28,30,38-40H,12H2,(H5-,31,32,33,34,35,36,37)/p+1/t23-,26-,27+,28-,30-/m1/s1
• InChIKey: DHTPVCYNNWQRMN-LHRGPQAGSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ^4-chromen-1-ylium
• IUPAC Traditional name: 5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ^4-chromen-1-ylium
• Synonyms: Delphinidin-3-O-p-coumaroyl glucoside; Delphinidin-3-O-(6-p-coumaroyl)glucoside

Database IDs

• PubChem SID: 162221213
• PubChem CID: 15922818
• Chemspider ID: 26559505
• Wikipedia Title: Delphinidin-3-O-(6-p-coumaroyl)glucoside

CALCULATED PROPERTIES

• Acid pKa: 6.3662066
• H Acceptors: 12
• H Donor: 9
• LogD (pH = 5.5): 3.4602
• LogD (pH = 7.4): 2.044286
• Log P: 3.5163
• Molar Refractivity: 159.787 cm^3
• Polarizability: 60.330795 Å^3
• Polar Surface Area: 239.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false