1,4-Cyclohexadiene-1-acetic acid, 3-β-D-glucopyranosyl-α-(3-β-D-glucopyranosyl-2,3,6-trihydroxy-5-[3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-4-oxo-1,5-cyclohexadien-1-yl)-2,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-6-oxo-

CAS Registry Number®

160564-02-3

CAS Name

1,4-Cyclohexadiene-1-acetic acid, 3-β-D-glucopyranosyl-α-(3-β-D-glucopyranosyl-2,3,6-trihydroxy-5-[3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-4-oxo-1,5-cyclohexadien-1-yl)-2,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-6-oxo-

Molecular Formula

C44H44O24

Molecular Mass

956.81

Cite this Page

1,4-Cyclohexadiene-1-acetic acid, 3-β-D-glucopyranosyl-α-(3-β-D-glucopyranosyl-2,3,6-trihydroxy-5-[3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-4-oxo-1,5-cyclohexadien-1-yl)-2,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-6-oxo-.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=160564-02-3 (retrieved 2024-11-25) (CAS RN: 160564-02-3).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C44H44O24/c45-13-21-28(51)32(55)34(57)40(67-21)43(65)36(59)23(19(49)11-5-15-1-7-17(47)8-2-15)30(53)26(38(43)61)25(42(63)64)27-31(54)24(20(50)12-6-16-3-9-18(48)10-4-16)37(60)44(66,39(27)62)41-35(58)33(56)29(52)22(14-46)68-41/h1-12,21-22,25,28-29,32-35,40-41,45-48,51-53,55-58,60-62,65-66H,13-14H2,(H,63,64)/b11-5+,12-6+/t21-,22-,25?,28-,29-,32+,33+,34-,35-,40-,41-,43?,44?/m1/s1

InChIKey

InChIKey=ITBPOPSLMGJTQH-OVWVQUKASA-N

SMILES

C(C(O)=O)(C1=C(O)C(O)(C(O)=C(C(/C=C/C2=CC=C(O)C=C2)=O)C1=O)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C4=C(O)[C@@](O)(C(=O)C(C(/C=C/C5=CC=C(O)C=C5)=O)=C4O)[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O

Canonical SMILES

O=C(O)C(C=1C(=O)C(C(=O)C=CC2=CC=C(O)C=C2)=C(O)C(O)(C1O)C3OC(CO)C(O)C(O)C3O)C=4C(O)=C(C(=O)C=CC5=CC=C(O)C=C5)C(=O)C(O)(C4O)C6OC(CO)C(O)C(O)C6O

Other Names for this Substance

  • 1,4-Cyclohexadiene-1-acetic acid, 3-β-D-glucopyranosyl-α-(3-β-D-glucopyranosyl-2,3,6-trihydroxy-5-[3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-4-oxo-1,5-cyclohexadien-1-yl)-2,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-6-oxo-

CAS INSIGHTSTM
Hourglass and a clock