Scilliroside

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Formula C32H44O12
IUPAC Name [(3s,6r,8s,9r,10r,13r,14r,17r)-8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,3,6,7,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-6-yl] acetate
Molecular Mass 620.685 g·mol−1
Heat of Formation -2200.1 ± 16.7 kJ·mol−1
Dipole Moment 4.91 ± 1.08 D
Volume 711.67 Å 3
Surface Area 543.03 Å 2
HOMO Energy -9.24 ± 0.55 eV
LUMO Energy -0.55 ± eV
Point Group Symmetry C1
Synonyms
  • [(3s,6r,8s,9r,10r,13r,14r,17r)-8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6,7,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-6-yl] acetate
  • [(3s,6r,8s,9r,10r,13r,14r,17r)-8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6,7,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-6-yl] ethanoate
  • [(3s,6r,8s,9r,10r,13r,14r,17r)-8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,3,6,7,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-6-yl] acetate
  • acetic acid [(3s,6r,8s,9r,10r,13r,14r,17r)-8,14-dihydroxy-10,13-dimethyl-17-(6-oxo-3-pyranyl)-3-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-2,3,6,7,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-6-yl] ester
  • acetic acid [(3s,6r,8s,9r,10r,13r,14r,17r)-8,14-dihydroxy-17-(6-ketopyran-3-yl)-10,13-dimethyl-3-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-2,3,6,7,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-6-yl] ester
  • scillirosidin 3-o-beta-d-glucoside
InChIKey LSMIOFMZNVEEBR-ICLSSMQGSA-N
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