2-({(3α,5Beta,7α,8Xi,9Xi,12α,14Xi)-7-[(4-Azidobenzoyl)Amino]-3,12-Dihydroxy-24-Oxocholan-24-Yl}Amino)Ethanesulfonic Acid

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Formula C33H52N5O7S
IUPAC Name 4-azido-n-[(3r,5r,7r,8s,9r,10s,12s,13r,14r,17r)-3,12-dihydroxy-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-7-yl]benzamide
Molecular Mass 662.860 g·mol−1
Heat of Formation -1146.2 ± 16.7 kJ·mol−1
Dipole Moment 7.00 ± 1.08 D
Volume 782.46 Å 3
Surface Area 614.45 Å 2
HOMO Energy -9.43 ± 0.55 eV
LUMO Energy -1.03 ± eV
Point Group Symmetry C1
InChIKey AKTCPEQKKNHWEG-GJGGFARKSA-N
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