(1R,4R,5R,6R,7S,8R)-6-Acetoxy-7-Amino-4-Carbamoyl-4-Hydroxy-8-(Phosphonooxy)-9-Oxa-3-Thiabicyclo[3.3.1]Nonane-1-Carboxylic Acid

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Properties Simple | Detailed

Formula C11H17N2O11PS
IUPAC Name (1r,2r,5r,6r,7s,8r)-8-acetoxy-7-amino-2-carbamoyl-2-hydroxy-6-phosphonooxy-9-oxa-3-thiabicyclo[3.3.1]nonane-5-carboxylic acid
Molecular Mass 416.298 g·mol−1
Heat of Formation -2297.9 ± 16.7 kJ·mol−1
Dipole Moment 6.86 ± 1.08 D
Volume 404.61 Å 3
Surface Area 318.23 Å 2
HOMO Energy -8.96 ± 0.55 eV
LUMO Energy -0.50 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,4r,5r,6r,7s,8r)-6-acetoxy-7-amino-4-carbamoyl-4-hydroxy-8-phosphonooxy-9-oxa-3-thiabicyclo[3.3.1]nonane-1-carboxylic acid
  • (1r,4r,5r,6r,7s,8r)-6-acetyloxy-7-amino-4-aminocarbonyl-4-hydroxy-8-phosphonooxy-9-oxa-3-thiabicyclo[3.3.1]nonane-1-carboxylic acid
  • (1r,4r,5r,6r,7s,8r)-6-acetyloxy-7-amino-4-carbamoyl-4-hydroxy-8-phosphonooxy-9-oxa-3-thiabicyclo[3.3.1]nonane-1-carboxylic acid
  • tagetitoxin
InChIKey UVAAUIDYGIWLMB-HGNFPZBQSA-N
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