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Substance Name: Vescalagin
RN: 36001-47-5
InChIKey: UDYKDZHZAKSYCO-UHFFFAOYSA-N

Note

  • Castalagin is the (33beta)-isomer of vescalagin.

Molecular Formula

  • C41-H26-O26

Molecular Weight

  • 934.63
 
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Names and Synonyms

Name of Substance

  • Vescalagin

Synonyms

  • NSC 297812
  • Vescalagin

Systematic Name

  • Vescalagin

Registry Numbers

CAS Registry Number

  • 36001-47-5

System Generated Number

  • 0036001475

Structure Descriptors

InChI

1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42-57H,4H2

InChIKey

UDYKDZHZAKSYCO-UHFFFAOYSA-N

Smiles

C1(OC[C@@H]2OC(=O)c3c(c(c(c(c3)O)O)O)c3c(c(c(O)c4c5c6c([C@@H]([C@@H]([C@@H](OC(c34)=O)[C@@H]2OC(c2c(c(c(c(c2)O)O)O)c2c(c(c(O)cc12)O)O)=O)OC6=O)O)c(c(c5O)O)O)O)O)=O