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

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Formula C27H44FNO5
IUPAC Name (2s)-3-[[(4s)-4-[(3s,5r,7s,8s,9s,10r,13s,14s,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]-2-fluoro-propanoic acid
Molecular Mass 481.640 g·mol−1
Heat of Formation -1359.2 ± 16.7 kJ·mol−1
Dipole Moment 7.61 ± 1.08 D
Volume 599.07 Å 3
Surface Area 449.2 Å 2
HOMO Energy -10.06 ± 0.55 eV
LUMO Energy 0.60 ± eV
Point Group Symmetry C1
InChIKey BILAUYJFCBEEOJ-KUPHJHCNSA-N
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