CAS 81992-85-0|CAS 301-19-9|5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chrome...

General Information

Structure

Molecular Formula

C₃₃H₄₀O₁₉

Molecular Mass

740.6593

Exact Mass

740.21637906

Charge

InChI

InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3

InChIKey

PEFASEPMJYRQBW-UHFFFAOYSA-N

Canonic Smiles

Oc1ccc(cc1)c1oc2cc(OC3OC(C)C(C(C3O)O)O)cc(c2c(=O)c1OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O)O

Isomeric Smiles

CC1OC(OCC2OC(Oc3c(oc4cc(OC5OC(C)C(O)C(O)C5O)cc(O)c4c3=O)c3ccc(O)cc3)C(O)C(O)C2O)C(O)C(O)C1O

Calculated Properties

JChem

Acid pKa

8.101994

H Acceptors

H Donor

LogD (pH = 5.5)

-1.7874306

LogD (pH = 7.4)

-1.8676652

Log P

-1.7863538

Molar Refractivity

168.7649

Polarizability

67.70727

Polar Surface Area

304.21

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

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

Synonyms

ROBININKaempferol-3-O-robinoside-7-O-rhamnosideKaempferol robinosideKaempferol-3-O-gal-rham-7-O-rham

IUPAC Traditional name

robinin

Names and Identifiers

Registration numbers

CAS Number

81992-85-0301-19-9

PubChem CID

52816935351997

Wikipedia Title

Robinin