12-(3-Carbamimidamidopropyl)-6-(Carboxymethyl)-15-(4-Hydroxybenzyl)-5,8,11,14,17-Pentaoxo-1-Thia-4,7,10,13,16-Pentaazacyclooctadecane-3-Carboxylic Acid 1-Oxide

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Formula C26H36N8O11S
IUPAC Name (1r,3r,6r,12r,15s)-6-(carboxymethyl)-12-(3-guanidinopropyl)-15-[(4-hydroxyphenyl)methyl]-1,5,8,11,14,17-hexaoxo-1λ4-thia-4,7,10,13,16-pentazacyclooctadecane-3-carboxylic acid
Molecular Mass 668.676 g·mol−1
Heat of Formation -1880.4 ± 16.7 kJ·mol−1
Dipole Moment 7.11 ± 1.08 D
Volume 767.41 Å 3
Surface Area 589.37 Å 2
HOMO Energy -9.06 ± 0.55 eV
LUMO Energy -0.09 ± eV
Point Group Symmetry C1
InChIKey DMXRDQJVBMEHPP-SKEKOFGNSA-N
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