Benzoic acid, 3,4,5-trihydroxy-, 2,2′,2′′-tris(3,4-dihydroxyphenyl)-3,3′,3′′,4,4′,4′′-hexahydro-5,5′,5′′,7,7′,7′′-hexahydroxy[4,6′:4′,6′′-ter-2H-1-benzopyran]-3,3′,3′′-triyl ester, [2R-[2α,3α,4β[2′R*,3′R*,4′S*(2′′R*,3′′R*)]]]-

CAS Registry Number®

106548-98-5

CAS Name

Benzoic acid, 3,4,5-trihydroxy-, 2,2′,2′′-tris(3,4-dihydroxyphenyl)-3,3′,3′′,4,4′,4′′-hexahydro-5,5′,5′′,7,7′,7′′-hexahydroxy[4,6′:4′,6′′-ter-2H-1-benzopyran]-3,3′,3′′-triyl ester, [2R-[2α,3α,4β[2′R*,3′R*,4′S*(2′′R*,3′′R*)]]]-

Molecular Formula

C66H50O30

Molecular Mass

1323.09

Cite this Page

Benzoic acid, 3,4,5-trihydroxy-, 2,2′,2′′-tris(3,4-dihydroxyphenyl)-3,3′,3′′,4,4′,4′′-hexahydro-5,5′,5′′,7,7′,7′′-hexahydroxy[4,6′:4′,6′′-ter-2H-1-benzopyran]-3,3′,3′′-triyl ester, [2R-[2α,3α,4β[2′R*,3′R*,4′S*(2′′R*,3′′R*)]]]-.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=106548-98-5 (retrieved 2024-11-22) (CAS RN: 106548-98-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C66H50O30/c67-27-16-35(74)48-45(17-27)92-60(22-2-5-30(69)33(72)8-22)62(95-65(89)25-12-40(79)56(85)41(80)13-25)52(48)50-37(76)20-46-51(58(50)87)53(63(61(93-46)23-3-6-31(70)34(73)9-23)96-66(90)26-14-42(81)57(86)43(82)15-26)49-36(75)19-44-28(54(49)83)18-47(59(91-44)21-1-4-29(68)32(71)7-21)94-64(88)24-10-38(77)55(84)39(78)11-24/h1-17,19-20,47,52-53,59-63,67-87H,18H2/t47-,52-,53+,59-,60-,61-,62-,63-/m1/s1

InChIKey

InChIKey=YOIQYAIOARUHHY-JPDKRDBXSA-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)=C(C3O)[C@@H]5[C@@H](OC(=O)C6=CC(O)=C(O)C(O)=C6)[C@H](OC=7C5=C(O)C=C(O)C7)C8=CC(O)=C(O)C=C8)C=9C(O)=C%10C(=CC9O)O[C@@H]([C@H](OC(=O)C%11=CC(O)=C(O)C(O)=C%11)C%10)C%12=CC(O)=C(O)C=C%12

Canonical SMILES

O=C(OC1CC2=C(O)C(=C(O)C=C2OC1C3=CC=C(O)C(O)=C3)C4C5=C(O)C(=C(O)C=C5OC(C6=CC=C(O)C(O)=C6)C4OC(=O)C7=CC(O)=C(O)C(O)=C7)C8C=9C(O)=CC(O)=CC9OC(C%10=CC=C(O)C(O)=C%10)C8OC(=O)C%11=CC(O)=C(O)C(O)=C%11)C%12=CC(O)=C(O)C(O)=C%12

Other Names for this Substance

  • Benzoic acid, 3,4,5-trihydroxy-, 2,2′,2′′-tris(3,4-dihydroxyphenyl)-3,3′,3′′,4,4′,4′′-hexahydro-5,5′,5′′,7,7′,7′′-hexahydroxy[4,6′:4′,6′′-ter-2H-1-benzopyran]-3,3′,3′′-triyl ester, [2R-[2α,3α,4β[2′R*,3′R*,4′S*(2′′R*,3′′R*)]]]-

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