6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

• ChemBase ID: 130135
• Molecular Formular: C29H36O15
• Molecular Mass: 624.58714
• Monoisotopic Mass: 624.20542045
• SMILES: CC1C(C(C(C(O1)OC1C(C(OC(C1OC(=O)/C=C/c1cc(c(cc1)O)O)CO)OCCc1cc(c(cc1)O)O)O)O)O)O
• Canonical SMILES: OCC1OC(OCCc2ccc(c(c2)O)O)C(C(C1OC(=O)/C=C/c1ccc(c(c1)O)O)OC1OC(C)C(C(C1O)O)O)O
• InChI: InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3
• InChIKey: FBSKJMQYURKNSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate
• IUPAC Traditional name: verbascoside
• Synonyms: Acteoside; Kusaginin; Verbascoside

Database IDs

• CAS Number: 61276-17-3
• PubChem SID: 162224419
• PubChem CID: 5281800; 5459010
• CHEMBL: 231853
• Wikipedia Title: Verbascoside

CALCULATED PROPERTIES

• Acid pKa: 9.010191
• H Acceptors: 14
• H Donor: 9
• LogD (pH = 5.5): 0.81929207
• LogD (pH = 7.4): 0.8089078
• Log P: 0.81942534
• Molar Refractivity: 148.4031 cm^3
• Polarizability: 58.914154 Å^3
• Polar Surface Area: 245.29 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false