(7β,8Xi,9Xi,12β,14Xi)-7,12,25-Trihydroxycholestan-3-Yl β-D-Allopyranosiduronic Acid

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Formula C33H56O10
IUPAC Name (2s,3s,4r,5r,6r)-6-[[(3s,5r,7s,8s,9r,10s,12r,13r,14r,17r)-7,12-dihydroxy-17-[(1r)-5-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
Molecular Mass 612.792 g·mol−1
Heat of Formation -2231.0 ± 16.7 kJ·mol−1
Dipole Moment 2.16 ± 1.08 D
Volume 761.87 Å 3
Surface Area 587.41 Å 2
HOMO Energy -10.09 ± 0.55 eV
LUMO Energy 0.24 ± eV
Point Group Symmetry C1
InChIKey FHOADKVSESICIH-DGXDZLFESA-N
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