(2S,3R,4S,5E)-4-Hydroxy-3,5-Dimethyl-1-[(1R,2S,4Ar,6S,8R,8As)-1,3,6,8-Tetramethyl-1-(3-Oxopropanoyl)-1,2,4A,5,6,7,8,8A-Octahydro-2-Naphthalenyl]-5-Octen-2-Yl β-D-Glucopyranoside

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Properties Simple | Detailed

Formula C33H54O9
IUPAC Name 3-[(1r,2s,4ar,6s,8r,8as)-2-[(e,2s,3r,4s)-4-hydroxy-3,5-dimethyl-2-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-oct-5-enyl]-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2h-naphthalen-1-yl]-3-oxo-propanal
Molecular Mass 594.776 g·mol−1
Heat of Formation -1879.7 ± 16.7 kJ·mol−1
Dipole Moment 0.94 ± 1.08 D
Volume 754.64 Å 3
Surface Area 521.98 Å 2
HOMO Energy -9.32 ± 0.55 eV
LUMO Energy 0.36 ± eV
Point Group Symmetry C1
Synonyms
  • 1-naphthalenepropanal, 1,2,4a,5,6,7,8,8a-octahydro-2-(2-(hexopyranosyloxy)-4-hydroxy-3,5-dimethyl-5-octenyl)-beta-oxo-1,3,6,8-tetramethyl-
  • 3-[(1r,2s,4ar,6s,8r,8as)-2-[(e,2s,3r,4s)-4-hydroxy-3,5-dimethyl-2-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oct-5-enyl]-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2h-naphthalen-1-yl]-3-oxo-propanal
  • 3-[(1r,2s,4ar,6s,8r,8as)-2-[(e,2s,3r,4s)-4-hydroxy-3,5-dimethyl-2-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-5-enyl]-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2h-naphthalen-1-yl]-3-oxopropanal
  • 3-[(1r,2s,4ar,6s,8r,8as)-2-[(e,2s,3r,4s)-4-hydroxy-3,5-dimethyl-2-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-oct-5-enyl]-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2h-naphthalen-1-yl]-3-oxo-propanal
  • 3-[(1r,2s,4ar,6s,8r,8as)-2-[(e,2s,3r,4s)-4-hydroxy-3,5-dimethyl-2-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-oct-5-enyl]-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2h-naphthalen-1-yl]-3-keto-propionaldehyde
  • 3-[(1r,2s,4ar,6s,8r,8as)-2-[(e,2s,3r,4s)-4-hydroxy-3,5-dimethyl-2-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]oct-5-enyl]-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2h-naphthalen-1-yl]-3-oxopropanal
CAS Number(s)
  • 139953-58-5
InChIKey BKXWBAOGONGQJL-LFYCWKIZSA-N
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