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Substance Name: Iejimalide C free acid
RN: 708203-73-0
UNII: 3FUJ1C63GX
InChIKey: AFBHYGZBQNWUPX-MDFWTKNVSA-N

Molecular Formula

  • C40-H58-N2-O10-S

Molecular Weight

  • 758.9682
 
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Names and Synonyms

Name of Substance

  • Iejimalide C free acid

Synonyms

  • Iejimalide C acid, (-)-
  • Iejimalide C free acid
  • Propanamide, N-((2E,4E)-5-((2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21-tetramethyl-24-oxooxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl)-2-methyl-2,4-hexadien-1-yl)-2-(formylamino)-3-(sulfooxy)-, (2S)-
  • UNII-3FUJ1C63GX

Registry Numbers

CAS Registry Number

  • 708203-73-0

FDA UNII

  • 3FUJ1C63GX

System Generated Number

  • 0708203730

Structure Descriptors

InChI

1S/C40H58N2O10S/c1-29-13-11-17-35(49-7)16-10-9-15-33(5)39(52-38(44)24-22-30(2)19-20-31(3)25-36(50-8)18-12-14-29)34(6)23-21-32(4)26-41-40(45)37(42-28-43)27-51-53(46,47)48/h9-10,12-16,19-25,28,30,33,35-37,39H,11,17-18,26-27H2,1-8H3,(H,41,45)(H,42,43)(H,46,47,48)/b14-12+,15-9+,16-10+,20-19+,24-22+,29-13-,31-25+,32-21+,34-23+/t30-,33+,35-,36+,37+,39+/m1/s1

InChIKey

AFBHYGZBQNWUPX-MDFWTKNVSA-N

Smiles

CO[C@H]1CC\C=C(\C)/C=C/C[C@H](OC)\C=C(/C)\C=C\[C@@H](C)\C=C\C(=O)O[C@@H]([C@@H](C)\C=C\C=C\1)\C(=C\C=C(/C)\CNC(=O)[C@H](COS(=O)(=O)O)NC=O)\C