Benzoic acid, 3,4,5-trihydroxy-, (2R,2′R,3R,3′R,4R)-2-(3,4-dihydroxyphenyl)-3,3′,4,4′-tetrahydro-5,5′,7,7′-tetrahydroxy-2′-(3,4,5-trihydroxyphenyl)[4,8′-bi-2H-1-benzopyran]-3,3′-diyl ester

CAS Registry Number®

126715-90-0

CAS Name

Benzoic acid, 3,4,5-trihydroxy-, (2R,2′R,3R,3′R,4R)-2-(3,4-dihydroxyphenyl)-3,3′,4,4′-tetrahydro-5,5′,7,7′-tetrahydroxy-2′-(3,4,5-trihydroxyphenyl)[4,8′-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,4R)-2-(3,4-dihydroxyphenyl)-3,3′,4,4′-tetrahydro-5,5′,7,7′-tetrahydroxy-2′-(3,4,5-trihydroxyphenyl)[4,8′-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=126715-90-0 (retrieved 2024-12-27) (CAS RN: 126715-90-0).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

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

InChIKey

InChIKey=FUNWNVWJOMCWIL-WZPNJOEPSA-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)C5=C6C(C[C@@H](OC(=O)C7=CC(O)=C(O)C(O)=C7)[C@H](O6)C8=CC(O)=C(O)C(O)=C8)=C(O)C=C5O

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,4R)-2-(3,4-dihydroxyphenyl)-3,3′,4,4′-tetrahydro-5,5′,7,7′-tetrahydroxy-2′-(3,4,5-trihydroxyphenyl)[4,8′-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)[4,8′-bi-2H-1-benzopyran]-3,3′-diyl ester, [2R-[2α,3α,4β(2′R*,3′R*)]]-

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