Chebulinic acid

CAS Registry Number®

18942-26-2

CAS Name

Chebulinic acid

Molecular Formula

C41H32O27

Molecular Mass

956.68

Cite this Page

Chebulinic acid.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=18942-26-2 (retrieved 2024-11-22) (CAS RN: 18942-26-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/t14-,22+,24-,30+,31+,33-,34+,41-/m0/s1

InChIKey

InChIKey=YGVHOSGNOYKRIH-AVXZFDTDSA-N

SMILES

C(C(O)=O)[C@H]1[C@]2(C=3C(C(=O)O[C@@]4([C@@H](OC(=O)C5=CC(O)=C(O)C(O)=C5)[C@](OC1=O)([C@@H](COC(=O)C6=CC(O)=C(O)C(O)=C6)O[C@H]4OC(=O)C7=CC(O)=C(O)C(O)=C7)[H])[H])=CC(O)=C(O)C3OC(=O)[C@@H]2O)[H]

Canonical SMILES

O=C(O)CC1C(=O)OC2C(OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C4=CC(O)=C(O)C=5OC(=O)C(O)C1C54)C2OC(=O)C6=CC(O)=C(O)C(O)=C6)COC(=O)C7=CC(O)=C(O)C(O)=C7

Other Names for this Substance

  • β-D-Glucopyranose, 1,3,6-tris(3,4,5-trihydroxybenzoate), cyclic 2→2:4→1-ester with (2S)-[(3R,4S)-5-carboxy-3,4-dihydro-3,7,8-trihydroxy-2-oxo-2H-1-benzopyran-4-yl]butanedioic acid
  • 7,11-Methanopyrano[4,3,2-kl][2,5,8]benzotrioxacyclotridecin, β-D-glucopyranose deriv.
  • Chebulinic acid
  • Eutannin
  • NSC 69862

Deleted or Replaced CAS Registry Numbers

11038-05-4, 23235-71-4