Procyanidin C1 3,3,3-tri-O-gallate

CAS Registry Number®

106533-62-4

CAS Name

Procyanidin C1 3,3,3-tri-O-gallate

Molecular Formula

C66H50O30

Molecular Mass

1323.09

Cite this Page

Procyanidin C1 3,3,3-tri-O-gallate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=106533-62-4 (retrieved 2024-11-22) (CAS RN: 106533-62-4).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

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

InChIKey

InChIKey=QKXUXZSVOPLDOD-GCTHYFALSA-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]4[C@@H](OC(=O)C5=CC(O)=C(O)C(O)=C5)[C@H](OC=6C4=C(O)C=C(O)C6)C7=CC(O)=C(O)C=C7)O[C@@H]2C8=CC(O)=C(O)C=C8)C9=C%10C(C[C@@H](OC(=O)C%11=CC(O)=C(O)C(O)=C%11)[C@H](O%10)C%12=CC(O)=C(O)C=C%12)=C(O)C=C9O

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)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-, 1,1′,1′′-[2,2′,2′′-tris(3,4-dihydroxyphenyl)-3,3′,3′′,4,4′,4′′-hexahydro-5,5′,5′′,7,7′,7′′-hexahydroxy[4,8′:4′,8′′-ter-2H-1-benzopyran]-3,3′,3′′-triyl] ester
  • 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[4,8′:4′,8′′-ter-2H-1-benzopyran]-3,3′,3′′-triyl ester, [2R-[2α,3α,4β[2′R*,3′R*,4′S*(2′′R*,3′′R*)]]]-
  • Benzoic acid, 3,4,5-trihydroxy-, (2R,2′R,2′′R,3R,3′R,3′′R,4R,4′S)-2,2′,2′′-tris(3,4-dihydroxyphenyl)-3,3′,3′′,4,4′,4′′-hexahydro-5,5′,5′′,7,7′,7′′-hexahydroxy[4,8′:4′,8′′-ter-2H-1-benzopyran]-3,3′,3′′-triyl ester
  • Procyanidin C1 3,3,3-tri-O-gallate

Deleted or Replaced CAS Registry Numbers

117772-85-7, 286013-66-9

CAS INSIGHTSTM
Targeted protein degrader structure, illustration