2-{[(3α,5Beta,6Beta,7Beta,8Xi,9Xi,14Xi)-3,6,7-Trihydroxy-24-Oxocholan-24-Yl]Amino}Ethanesulfonic Acid

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Formula C26H47NO7S
IUPAC Name (4r)-n-(2-sulfoethyl)-4-[(3r,5r,6s,7r,8s,9s,10r,13r,14s,17r)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanamide
Molecular Mass 517.719 g·mol−1
Heat of Formation -1588.9 ± 16.7 kJ·mol−1
Dipole Moment 3.64 ± 1.08 D
Volume 626.03 Å 3
Surface Area 482.1 Å 2
HOMO Energy -9.78 ± 0.55 eV
LUMO Energy 3.51 ± eV
Point Group Symmetry C1
InChIKey XSOLDPYUICCHJX-JQOWUBFDSA-N
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