Benzoic acid, 3,4,5-trihydroxy-, (2R,2′R,3R,3′R,4S)-2-(3,4-dihydroxyphenyl)-3,3′,4,4′-tetrahydro-5,5′,7,7′-tetrahydroxy-2′-(3,4,5-trihydroxyphenyl)[4,6′-bi-2H-1-benzopyran]-3,3′-diyl ester

CAS Registry Number®

126715-91-1

CAS Name

Benzoic acid, 3,4,5-trihydroxy-, (2R,2′R,3R,3′R,4S)-2-(3,4-dihydroxyphenyl)-3,3′,4,4′-tetrahydro-5,5′,7,7′-tetrahydroxy-2′-(3,4,5-trihydroxyphenyl)[4,6′-bi-2H-1-benzopyran]-3,3′-diyl ester

Molecular Formula

C44H34O21

Molecular Mass

898.73

Cite this Page

Benzoic acid, 3,4,5-trihydroxy-, (2R,2′R,3R,3′R,4S)-2-(3,4-dihydroxyphenyl)-3,3′,4,4′-tetrahydro-5,5′,7,7′-tetrahydroxy-2′-(3,4,5-trihydroxyphenyl)[4,6′-bi-2H-1-benzopyran]-3,3′-diyl ester.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=126715-91-1 (retrieved 2024-11-05) (CAS RN: 126715-91-1).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C44H34O21/c45-18-10-22(48)33-31(11-18)63-41(14-1-2-20(46)21(47)3-14)42(65-44(61)17-8-28(54)39(59)29(55)9-17)35(33)34-23(49)13-30-19(36(34)56)12-32(40(62-30)15-4-24(50)37(57)25(51)5-15)64-43(60)16-6-26(52)38(58)27(53)7-16/h1-11,13,32,35,40-42,45-59H,12H2/t32-,35-,40-,41-,42-/m1/s1

InChIKey

InChIKey=MCKUYLHAXMDCFO-XREIVNNOSA-N

SMILES

O(C(=O)C1=CC(O)=C(O)C(O)=C1)[C@@H]2[C@H](C=3C(O[C@@H]2C4=CC(O)=C(O)C=C4)=CC(O)=CC3O)C=5C(O)=C6C(=CC5O)O[C@@H]([C@H](OC(=O)C7=CC(O)=C(O)C(O)=C7)C6)C8=CC(O)=C(O)C(O)=C8

Canonical SMILES

O=C(OC1CC2=C(O)C(=C(O)C=C2OC1C3=CC(O)=C(O)C(O)=C3)C4C=5C(O)=CC(O)=CC5OC(C6=CC=C(O)C(O)=C6)C4OC(=O)C7=CC(O)=C(O)C(O)=C7)C8=CC(O)=C(O)C(O)=C8

Other Names for this Substance

  • Benzoic acid, 3,4,5-trihydroxy-, (2R,2′R,3R,3′R,4S)-2-(3,4-dihydroxyphenyl)-3,3′,4,4′-tetrahydro-5,5′,7,7′-tetrahydroxy-2′-(3,4,5-trihydroxyphenyl)[4,6′-bi-2H-1-benzopyran]-3,3′-diyl ester
  • Benzoic acid, 3,4,5-trihydroxy-, 2-(3,4-dihydroxyphenyl)-3,3′,4,4′-tetrahydro-5,5′,7,7′-tetrahydroxy-2′-(3,4,5-trihydroxyphenyl)[4,6′-bi-2H-1-benzopyran]-3,3′-diyl ester, [2R-[2α,3α,4β(2′R*,3′R*)]]-

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