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 (1s,3r,6s,12s,15r)-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 -1895.6 ± 16.7 kJ·mol−1
Dipole Moment 5.79 ± 1.08 D
Volume 757.69 Å 3
Surface Area 588.63 Å 2
HOMO Energy -8.94 ± 0.55 eV
LUMO Energy 0.16 ± eV
Point Group Symmetry C1
InChIKey DMXRDQJVBMEHPP-HKNZWXBESA-N
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