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Substance Name: Isobaccharin
RN: 63814-58-4
UNII: 9JU14BJ5QG
InChIKey: DGBITFNXKQHKLI-ICTPQTCNSA-N

Molecular Formula

  • C29-H38-O11

Molecular Weight

  • 562.6082
 
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Names and Synonyms

Name of Substance

  • Isobaccharin

Synonyms

  • Isobaccharin
  • NSC-269760
  • UNII-9JU14BJ5QG
  • Verrucarin A, 7'-deoxo-2'-deoxy-2',3':9,10-diepoxy-9,10-dihydro-4'-hydroxy-7'-((1S)-1-hydroxyethyl)-, (2'S,3'R,4'S,7'R,9R,10S)-
  • Verrucarin A, 7'-deoxo-2'-deoxy-2',3':9,10-diepoxy-9,10-dihydro-4'-hydroxy-7'-(1-hydroxyethyl)-, (2'S,3'R,4'S,7'R(S),9R,10S)-

Registry Numbers

CAS Registry Number

  • 63814-58-4

FDA UNII

  • 9JU14BJ5QG

System Generated Number

  • 0063814584

Structure Descriptors

InChI

1S/C29H38O11/c1-15(30)16-7-5-6-8-20(32)37-18-11-19-29(14-36-29)27(18,4)28(10-9-25(2)21(39-25)22(28)38-19)13-35-24(33)23-26(3,40-23)17(31)12-34-16/h5-8,15-19,21-23,30-31H,9-14H2,1-4H3/b7-5+,8-6-/t15-,16+,17-,18+,19+,21-,22+,23+,25+,26+,27+,28+,29-/m0/s1

InChIKey

DGBITFNXKQHKLI-ICTPQTCNSA-N

Smiles

C[C@H](O)[C@@H]1OC[C@H](O)[C@@]2(C)O[C@@H]2C(=O)OC[C@]34CC[C@@]5(C)O[C@H]5[C@H]3O[C@@H]6C[C@@H](OC(=O)\C=C/C=C/1)[C@@]4(C)[C@]67CO7