(6R)-5-Acetamido-2,6-Anhydro-3,4,5-Trideoxy-4-[(Diaminomethylene)Amino]-6-[(1R,2R)-2-Hydroxy-1-Methoxy-3-(Octanoyloxy)Propyl]-L-Threo-Hex-2-Enonic Acid

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Properties Simple | Detailed

Formula C21H36N4O8
IUPAC Name (2r,3r,4s)-3-acetamido-4-guanidino-2-[(1r,2r)-2-hydroxy-1-methoxy-3-octanoyloxy-propyl]-3,4-dihydro-2h-pyran-6-carboxylic acid
Molecular Mass 472.533 g·mol−1
Heat of Formation -1489.0 ± 16.7 kJ·mol−1
Dipole Moment 3.77 ± 1.08 D
Volume 576.14 Å 3
Surface Area 502.28 Å 2
HOMO Energy -9.43 ± 0.55 eV
LUMO Energy -0.20 ± eV
Point Group Symmetry C1
Synonyms
  • (4s,5r,6r)-5-acetamido-4-(diaminomethylideneamino)-6-[(1r,2r)-2-hydroxy-1-methoxy-3-octanoyloxy-propyl]-5,6-dihydro-4h-pyran-2-carboxylic acid
  • (4s,5r,6r)-5-acetamido-4-(diaminomethylideneamino)-6-[(1r,2r)-2-hydroxy-1-methoxy-3-octanoyloxypropyl]-5,6-dihydro-4h-pyran-2-carboxylic acid
  • (4s,5r,6r)-5-acetamido-4-guanidino-6-[(1r,2r)-2-hydroxy-1-methoxy-3-(1-oxooctoxy)propyl]-5,6-dihydro-4h-pyran-2-carboxylic acid
  • (4s,5r,6r)-5-acetamido-4-guanidino-6-[(1r,2r)-2-hydroxy-1-methoxy-3-octanoyloxy-propyl]-5,6-dihydro-4h-pyran-2-carboxylic acid
  • (4s,5r,6r)-5-acetamido-6-[(1r,2r)-3-caprylyloxy-2-hydroxy-1-methoxy-propyl]-4-guanidino-5,6-dihydro-4h-pyran-2-carboxylic acid
InChIKey UKTIJASCFRNWCB-RMIBSVFLSA-N
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