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 [(3r,5r,7r,8r,9s,10s,13r,14s,17r)-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 -1912.9 ± 16.7 kJ·mol−1
Dipole Moment 4.54 ± 1.08 D
Volume 668.13 Å 3
Surface Area 518.3 Å 2
HOMO Energy -10.16 ± 0.55 eV
LUMO Energy -0.49 ± eV
Point Group Symmetry C1
InChIKey GLVWZDCWCRWVFM-MHZDSMCQSA-N
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