(3β,4β,5Alpha)-3,19-Dihydroxypregn-20-En-4-Yl 3-O-Sulfo-β-D-Glucopyranoside

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Formula C27H44O11S
IUPAC Name [(2r,3r,4s,5r,6r)-3,5-dihydroxy-2-[[(3s,4r,5r,8s,9s,10s,13s,14s,17r)-3-hydroxy-10-(hydroxymethyl)-13-methyl-17-vinyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-4-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-4-yl] hydrogen sulfate
Molecular Mass 576.697 g·mol−1
Heat of Formation -2101.4 ± 16.7 kJ·mol−1
Dipole Moment 4.53 ± 1.08 D
Volume 650.54 Å 3
Surface Area 475.16 Å 2
HOMO Energy -9.62 ± 0.55 eV
LUMO Energy -0.66 ± eV
Point Group Symmetry C1
InChIKey KTFHNNJQQWKFQS-DBWUAWNZSA-N
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