2-{[(1β,3Alpha,5β,7Alpha,8Xi,9Xi,14Xi)-1,3,7,14-Tetrahydroxy-24-Oxocholan-24-Yl]Amino}Ethanesulfonic Acid

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Formula C26H47NO8S
IUPAC Name (4r)-n-(2-sulfoethyl)-4-[(1r,3s,5s,7r,8s,9s,10s,13r,14r,17r)-1,3,7,14-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanamide
Molecular Mass 533.718 g·mol−1
Heat of Formation -1783.1 ± 16.7 kJ·mol−1
Dipole Moment 6.04 ± 1.08 D
Volume 631.01 Å 3
Surface Area 480.59 Å 2
HOMO Energy -9.82 ± 0.55 eV
LUMO Energy 0.12 ± eV
Point Group Symmetry C1
InChIKey ZZBPROOCQLCTDL-GARNHJBOSA-N
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