Benzoic acid, 3,4,5-trihydroxy-, 2,2′,2′′-tris(3,4-dihydroxyphenyl)-3,3′,3′′,4,4′,4′′-hexahydro-3,5,5′,5′′,7,7′,7′′-heptahydroxy[4,8′:4′,8′′-ter-2H-1-benzopyran]-3′,3′′-diyl ester, [2R-[2α,3α,4β[2′R*,3′R*,4′S*(2′′R*,3′′R*)]]]-

CAS Registry Number®

106533-61-3

CAS Name

Benzoic acid, 3,4,5-trihydroxy-, 2,2′,2′′-tris(3,4-dihydroxyphenyl)-3,3′,3′′,4,4′,4′′-hexahydro-3,5,5′,5′′,7,7′,7′′-heptahydroxy[4,8′:4′,8′′-ter-2H-1-benzopyran]-3′,3′′-diyl ester, [2R-[2α,3α,4β[2′R*,3′R*,4′S*(2′′R*,3′′R*)]]]-

Molecular Formula

C59H46O26

Molecular Mass

1170.98

Cite this Page

Benzoic acid, 3,4,5-trihydroxy-, 2,2′,2′′-tris(3,4-dihydroxyphenyl)-3,3′,3′′,4,4′,4′′-hexahydro-3,5,5′,5′′,7,7′,7′′-heptahydroxy[4,8′:4′,8′′-ter-2H-1-benzopyran]-3′,3′′-diyl 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=106533-61-3 (retrieved 2024-11-24) (CAS RN: 106533-61-3).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C59H46O26/c60-24-14-33(68)43-41(15-24)81-53(20-2-5-27(62)31(66)8-20)51(78)47(43)44-35(70)18-36(71)46-48(57(85-59(80)23-12-39(74)50(77)40(75)13-23)54(84-56(44)46)21-3-6-28(63)32(67)9-21)45-34(69)17-29(64)25-16-42(82-58(79)22-10-37(72)49(76)38(73)11-22)52(83-55(25)45)19-1-4-26(61)30(65)7-19/h1-15,17-18,42,47-48,51-54,57,60-78H,16H2/t42-,47-,48+,51-,52-,53-,54-,57-/m1/s1

InChIKey

InChIKey=CSQVLCNLSUIXDX-FATRTXTQSA-N

SMILES

O(C(=O)C1=CC(O)=C(O)C(O)=C1)[C@@H]2[C@H](C=3C(=C(C(O)=CC3O)[C@H]4C=5C(O[C@@H]([C@@H]4O)C6=CC(O)=C(O)C=C6)=CC(O)=CC5O)O[C@@H]2C7=CC(O)=C(O)C=C7)C8=C9C(C[C@@H](OC(=O)C%10=CC(O)=C(O)C(O)=C%10)[C@H](O9)C%11=CC(O)=C(O)C=C%11)=C(O)C=C8O

Canonical SMILES

O=C(OC1CC2=C(O)C=C(O)C(=C2OC1C3=CC=C(O)C(O)=C3)C4C=5C(O)=CC(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)C8O)C%11=CC(O)=C(O)C(O)=C%11

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-3,5,5′,5′′,7,7′,7′′-heptahydroxy[4,8′:4′,8′′-ter-2H-1-benzopyran]-3′,3′′-diyl ester, [2R-[2α,3α,4β[2′R*,3′R*,4′S*(2′′R*,3′′R*)]]]-

CAS INSIGHTSTM
Hourglass and a clock