CAS 88847-11-4|1,2,4-tri-O-galloyl-3,6-(R)-hexahydroxydiphenoyl-β-D-glucose|(1S,19R,21S,22R,23R)-6,7,8,11,12,13-hexahydroxy-3,16-dioxo-22,23-bis(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo...

General Information

Structure

Molecular Formula

C₄₁H₃₀O₂₆

Molecular Mass

938.6613

Exact Mass

938.10253108

Charge

InChI

InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)64-33-23-9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(8-22(49)30(54)32(25)56)40(61)65-34(33)35(66-37(58)11-3-17(44)27(51)18(45)4-11)41(63-23)67-38(59)12-5-19(46)28(52)20(47)6-12/h1-8,23,33-35,41-56H,9H2/t23-,33-,34+,35-,41+/m1/s1

InChIKey

DPBVYZVSXAZMAY-UUUCSUBKSA-N

Canonic Smiles

O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)[C@@H]2OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c3O)O)O)O

Isomeric Smiles

C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)c2cc(c(c(c2)O)O)O)OC(=O)c2cc(c(c(c2)O)O)O)OC(=O)c2cc(c(c(c2c2c(c(c(cc2C(=O)O1)O)O)O)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O

Calculated Properties

JChem

Acid pKa

7.291758

H Acceptors

H Donor

LogD (pH = 5.5)

4.257517

LogD (pH = 7.4)

3.7819178

Log P

4.2644596

Molar Refractivity

213.8251

Polarizability

83.10791

Polar Surface Area

444.18

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

(1S,19R,21S,22R,23R)-6,7,8,11,12,13-hexahydroxy-3,16-dioxo-22,23-bis(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4,6,8,10,12,14-hexaen-21-yl 3,4,5-trihydroxybenzoate

Synonyms

1,2,4-tri-O-galloyl-3,6-(R)-hexahydroxydiphenoyl-β-D-glucosePunicafolin

IUPAC Traditional name

Names and Identifiers

Registration numbers

PubChem CID

5320800

CHEMBL

507308

Wikipedia Title

Punicafolin

CAS Number