(6S,9S,12S)-12-(2-Amino-2-Oxoethyl)-18-Fluoro-9-(Hydroxymethyl)-16-Nitro-8,11,14-Trioxo-1,2,3,4,5,6,7,8,9,10,11,12,13,14-Tetradecahydro-1,7,10,13-Benzotetraazacyclohexadecine-6-Carboxamide

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Properties Simple | Detailed

Formula C20H26FN7O8
IUPAC Name (4s,7s,10s)-4-(2-amino-2-oxo-ethyl)-17-fluoro-7-(hydroxymethyl)-19-nitro-2,5,8-trioxo-3,6,9,15-tetrazabicyclo[14.4.0]icosa-1(20),16,18-triene-10-carboxamide
Molecular Mass 511.461 g·mol−1
Heat of Formation -1312.8 ± 16.7 kJ·mol−1
Dipole Moment 4.85 ± 1.08 D
Volume 559.6 Å 3
Surface Area 444.95 Å 2
HOMO Energy -9.21 ± 0.55 eV
LUMO Energy -1.26 ± eV
Point Group Symmetry C1
Synonyms
  • (7s,10s,13s)-13-(2-amino-2-keto-ethyl)-20-fluoro-9,12,15-triketo-10-methylol-18-nitro-2,8,11,14-tetrazabicyclo[14.4.0]icosa-1(16),17,19-triene-7-carboxamide
  • (7s,10s,13s)-13-(2-amino-2-oxo-ethyl)-20-fluoro-10-(hydroxymethyl)-18-nitro-9,12,15-trioxo-2,8,11,14-tetrazabicyclo[14.4.0]icosa-1(16),17,19-triene-7-carboxamide
  • (7s,10s,13s)-13-(2-amino-2-oxoethyl)-20-fluoro-10-(hydroxymethyl)-18-nitro-9,12,15-trioxo-2,8,11,14-tetrazabicyclo[14.4.0]icosa-1(16),17,19-triene-7-carboxamide
InChIKey HWLXLSSMBLCREZ-IHRRRGAJSA-N
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