(2R,3R,10R,11R,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.12,5.110,13.021,25.09,27.017,26]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaene-7,15,23-triol

• ChemBase ID: 125728
• Molecular Formular: C42H30O9
• Molecular Mass: 678.6822
• Monoisotopic Mass: 678.18898254
• SMILES: Oc1ccc(cc1)[C@@H]1[C@H]2c3c4c(O[C@@H](c5ccc(O)cc5)[C@@H]4c4c5[C@H]([C@H](c6ccc(O)cc6)Oc5cc(O)c4)c4c2c(cc(c4)O)O1)cc(O)c3
• Canonical SMILES: Oc1cc2c3c(c1)O[C@H]([C@@H]3c1cc(O)cc3c1[C@@H](c1c4[C@H]2[C@H](Oc4cc(c1)O)c1ccc(cc1)O)[C@@H](O3)c1ccc(cc1)O)c1ccc(cc1)O
• InChI: InChI=1S/C42H30O9/c43-22-7-1-19(2-8-22)40-37-28-13-25(46)17-32-35(28)39(42(50-32)21-5-11-24(45)12-6-21)30-15-27(48)18-33-36(30)38(29-14-26(47)16-31(49-40)34(29)37)41(51-33)20-3-9-23(44)10-4-20/h1-18,37-48H/t37-,38-,39+,40+,41+,42-/m1/s1
• InChIKey: KUTVNHOAKHJJFL-ZSIJVUTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,10R,11R,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1^2,^5.1^1^0,^1^3.0^2^1,^2^5.0^9,^2^7.0^1^7,^2^6]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaene-7,15,23-triol
• IUPAC Traditional name: α-viniferin
• Synonyms: α-Viniferin; (+)-α-Viniferin; Alpha-Viniferin; α-Viniferin

Database IDs

• CAS Number: 62218-13-7
• PubChem SID: 162220078
• PubChem CID: 196402
• CHEBI ID: 66359
• CHEMBL: 443463
• Chemspider ID: 333272
• Wikipedia Title: Alpha-Viniferin

CALCULATED PROPERTIES

• Acid pKa: 8.694049
• H Acceptors: 9
• H Donor: 6
• LogD (pH = 5.5): 7.6740346
• LogD (pH = 7.4): 7.652469
• Log P: 7.6743107
• Molar Refractivity: 187.752 cm^3
• Polarizability: 71.82258 Å^3
• Polar Surface Area: 149.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 97.0