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Substance Name: Aurantioemestrin
RN: 105637-72-7
UNII: 19666VKA0H
InChIKey: WRIFWCQWEAILFB-REWPJTCUSA-N

Molecular Formula

  • C27-H20-N2-O9-S

Molecular Weight

  • 548.526
 
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Names and Synonyms

Name of Substance

  • Aurantioemestrin

Synonyms

  • Aurantioemestrin
  • Benzoic acid, 3-(5-formyl-2-hydroxyphenoxy)-4-methoxy-, (5aS,6S)-1,2,3,4,5a,6-hexahydro-2-methyl-1,4-dioxo-3-thioxooxepino(3',4':4,5)pyrrolo(1,2-a)pyrazin-6-yl ester
  • Benzoic acid, 3-(5-formyl-2-hydroxyphenoxy)-4-methoxy-, 1,2,3,4,5a,6-hexahydro-2-methyl-1,4-dioxo-3-thioxooxepino(3',4':4,5)pyrrolo(1,2-a)pyrazin-6-yl ester, (5as-cis)-
  • UNII-19666VKA0H

Registry Numbers

CAS Registry Number

  • 105637-72-7

FDA UNII

  • 19666VKA0H

System Generated Number

  • 0105637727

Structure Descriptors

InChI

1S/C27H20N2O9S/c1-28-24(32)17-10-16-13-36-8-7-20(23(16)29(17)25(33)26(28)39)38-27(34)15-4-6-19(35-2)22(11-15)37-21-9-14(12-30)3-5-18(21)31/h3-13,20,23,31H,1-2H3/t20-,23-/m0/s1

InChIKey

WRIFWCQWEAILFB-REWPJTCUSA-N

Smiles

COc1ccc(cc1Oc2cc(C=O)ccc2O)C(=O)O[C@H]3C=COC=C4C=C5N([C@H]34)C(=O)C(=S)N(C)C5=O