1-[2,4,6-Trihydroxy-3-[2,3,6-tris-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranosyl]phenyl]ethanone

CAS Registry Number®

152041-22-0

CAS Name

1-[2,4,6-Trihydroxy-3-[2,3,6-tris-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranosyl]phenyl]ethanone

Molecular Formula

C35H30O21

Molecular Mass

786.60

Cite this Page

1-[2,4,6-Trihydroxy-3-[2,3,6-tris-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranosyl]phenyl]ethanone.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=152041-22-0 (retrieved 2024-11-23) (CAS RN: 152041-22-0).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C35H30O21/c1-10(36)23-14(37)8-15(38)24(29(23)49)30-32(56-35(52)13-6-20(43)27(47)21(44)7-13)31(55-34(51)12-4-18(41)26(46)19(42)5-12)28(48)22(54-30)9-53-33(50)11-2-16(39)25(45)17(40)3-11/h2-8,22,28,30-32,37-49H,9H2,1H3/t22-,28-,30+,31+,32+/m1/s1

InChIKey

InChIKey=AAXKOSGKHIOTGK-CIAMLVMESA-N

SMILES

O(C(=O)C1=CC(O)=C(O)C(O)=C1)[C@H]2[C@@H](O[C@H](COC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](O)[C@@H]2OC(=O)C4=CC(O)=C(O)C(O)=C4)C5=C(O)C(C(C)=O)=C(O)C=C5O

Canonical SMILES

O=C(OCC1OC(C=2C(O)=CC(O)=C(C(=O)C)C2O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C1O)C5=CC(O)=C(O)C(O)=C5

Other Names for this Substance

  • Ethanone, 1-[2,4,6-trihydroxy-3-[2,3,6-tris-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranosyl]phenyl]-
  • Benzoic acid, 3,4,5-trihydroxy-, 2′,3′,6′-triester with 1-(3-β-D-glucopyranosyl-2,4,6-trihydroxyphenyl)ethanone
  • 1-[2,4,6-Trihydroxy-3-[2,3,6-tris-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranosyl]phenyl]ethanone

CAS INSIGHTSTM
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