5-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-2-yl]oxy}benzoyloxy)methyl]oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ4-chromen-1-ylium

• ChemBase ID: 130486
• Molecular Formular: C53H59O30+
• Molecular Mass: 1176.01756
• Monoisotopic Mass: 1175.30911549
• SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)Oc1c([o+]c2cc(cc(c2c1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)c1ccc(cc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)c1ccc(cc1)O)O)O)O)O)O)O)c1cc(c(c(c1)O)O)O)O)O)O)O)O)O
• Canonical SMILES: Oc1ccc(cc1)C(=O)OC[C@H]1O[C@@H](Oc2ccc(cc2)C(=O)OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)[o+]c(c(c4)O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)c3cc(O)c(c(c3)O)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C53H58O30/c1-18-34(58)39(63)43(67)50(76-18)75-17-33-38(62)42(66)46(70)53(83-33)80-30-14-25-26(55)12-24(13-29(25)79-47(30)21-10-27(56)35(59)28(57)11-21)78-52-45(69)41(65)37(61)32(82-52)16-74-49(72)20-4-8-23(9-5-20)77-51-44(68)40(64)36(60)31(81-51)15-73-48(71)19-2-6-22(54)7-3-19/h2-14,18,31-34,36-46,50-53,58,60-70H,15-17H2,1H3,(H4-,54,55,56,57,59,71)/p+1/t18-,31+,32+,33+,34-,36+,37+,38+,39+,40-,41-,42-,43+,44+,45+,46+,50+,51+,52+,53+/m0/s1
• InChIKey: YODABPUZPVYDEF-CIBWSIAMSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-2-yl]oxy}benzoyloxy)methyl]oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ^4-chromen-1-ylium
• IUPAC Traditional name: 5-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-2-yl]oxy}benzoyloxy)methyl]oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ^4-chromen-1-ylium
• Synonyms: Delphinidin 3-rutinoside-7-O-(6-O-(4-(6-O-(4-hydroxybenzoyl)-beta-D-glucosyl)oxybenzoyl)-beta-D-glucoside); Violdelphin

Database IDs

• CAS Number: 126417-59-2
• PubChem SID: 162224765
• PubChem CID: 3083066
• Wikipedia Title: Violdelphin

CALCULATED PROPERTIES

• Acid pKa: 6.484358
• H Acceptors: 27
• H Donor: 17
• LogD (pH = 5.5): -1.3480014
• LogD (pH = 7.4): -2.4936016
• Log P: -1.3049
• Molar Refractivity: 277.0026 cm^3
• Polarizability: 109.573814 Å^3
• Polar Surface Area: 483.49 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false