2-{[(3α,5Beta,7α,8Xi,9Xi,14Xi)-7-Hydroxy-24-Oxo-3-(Sulfooxy)Cholan-24-Yl]Amino}Ethanesulfonic Acid

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Formula C26H47NO9S2
IUPAC Name [(3s,5s,7s,8s,9r,10r,13s,14r,17s)-7-hydroxy-10,13-dimethyl-17-[(1r)-1-methyl-4-oxo-4-(2-sulfoethylamino)butyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Molecular Mass 581.783 g·mol−1
Heat of Formation -1936.3 ± 16.7 kJ·mol−1
Dipole Moment 1.62 ± 1.08 D
Volume 673.72 Å 3
Surface Area 518.92 Å 2
HOMO Energy -10.08 ± 0.55 eV
LUMO Energy 2.83 ± eV
Point Group Symmetry C1
InChIKey GLVWZDCWCRWVFM-KIMQTKEESA-N
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