1,1′-[(2R,2′R,3R,3′R,4S)-2,2′-Bis(3,4-dihydroxyphenyl)-3,3′,4,4′-tetrahydro-5,5′,7,7′-tetrahydroxy[4,6′-bi-2H-1-benzopyran]-3,3′-diyl] bis(3,4,5-trihydroxybenzoate)

CAS Registry Number®

106533-60-2

CAS Name

1,1′-[(2R,2′R,3R,3′R,4S)-2,2′-Bis(3,4-dihydroxyphenyl)-3,3′,4,4′-tetrahydro-5,5′,7,7′-tetrahydroxy[4,6′-bi-2H-1-benzopyran]-3,3′-diyl] bis(3,4,5-trihydroxybenzoate)

Molecular Formula

C44H34O20

Molecular Mass

882.73

Cite this Page

1,1′-[(2R,2′R,3R,3′R,4S)-2,2′-Bis(3,4-dihydroxyphenyl)-3,3′,4,4′-tetrahydro-5,5′,7,7′-tetrahydroxy[4,6′-bi-2H-1-benzopyran]-3,3′-diyl] bis(3,4,5-trihydroxybenzoate).   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=106533-60-2 (retrieved 2024-10-05) (CAS RN: 106533-60-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C44H34O20/c45-19-11-25(50)34-32(12-19)62-41(16-2-4-22(47)24(49)6-16)42(64-44(60)18-9-29(54)39(58)30(55)10-18)36(34)35-26(51)14-31-20(37(35)56)13-33(40(61-31)15-1-3-21(46)23(48)5-15)63-43(59)17-7-27(52)38(57)28(53)8-17/h1-12,14,33,36,40-42,45-58H,13H2/t33-,36-,40-,41-,42-/m1/s1

InChIKey

InChIKey=LFBGVECYPPCVDS-QNPRKUGLSA-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=C8

Canonical SMILES

O=C(OC1CC2=C(O)C(=C(O)C=C2OC1C3=CC=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-, 1,1′-[(2R,2′R,3R,3′R,4S)-2,2′-bis(3,4-dihydroxyphenyl)-3,3′,4,4′-tetrahydro-5,5′,7,7′-tetrahydroxy[4,6′-bi-2H-1-benzopyran]-3,3′-diyl] ester
  • Benzoic acid, 3,4,5-trihydroxy-, 2,2′-bis(3,4-dihydroxyphenyl)-3,3′,4,4′-tetrahydro-5,5′,7,7′-tetrahydroxy[4,6′-bi-2H-1-benzopyran]-3,3′-diyl ester, [2R-[2α,3α,4β(2′R*,3′R*)]]-
  • Benzoic acid, 3,4,5-trihydroxy-, (2R,2′R,3R,3′R,4S)-2,2′-bis(3,4-dihydroxyphenyl)-3,3′,4,4′-tetrahydro-5,5′,7,7′-tetrahydroxy[4,6′-bi-2H-1-benzopyran]-3,3′-diyl ester
  • 1,1′-[(2R,2′R,3R,3′R,4S)-2,2′-Bis(3,4-dihydroxyphenyl)-3,3′,4,4′-tetrahydro-5,5′,7,7′-tetrahydroxy[4,6′-bi-2H-1-benzopyran]-3,3′-diyl] bis(3,4,5-trihydroxybenzoate)
  • Procyanidin B5 3,3-di-O-gallate

Deleted or Replaced CAS Registry Numbers

791836-68-5

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