4-{[(5Xi,8Xi,9Xi,10Xi,13Xi,14Xi,17Xi,20Xi)-3,7-Dihydroxy-24-Oxocholan-24-Yl]Amino}Benzoic Acid

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Formula C31H45NO5
IUPAC Name 4-[[(4s)-4-[(3r,5r,7s,8r,9s,10r,13r,14r,17s)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]benzoic acid
Molecular Mass 511.693 g·mol−1
Heat of Formation -1141.2 ± 16.7 kJ·mol−1
Dipole Moment 5.26 ± 1.08 D
Volume 643.99 Å 3
Surface Area 451.12 Å 2
HOMO Energy -9.65 ± 0.55 eV
LUMO Energy -1.10 ± eV
Point Group Symmetry C1
InChIKey XTAJJBNJCJLSMK-BPHFKLAESA-N
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