(3S,5Z,7E)-9,10-Secocholesta-5,7,10-Trien-3-Yl β-D-Glucopyranosiduronic Acid

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Formula C33H52O7
IUPAC Name (2s,3s,4s,5r,6r)-6-[(1s,3z)-3-[(2e)-2-[(1r,3as,7ar)-1-[(1r)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylene-cyclohexoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
Molecular Mass 560.762 g·mol−1
Heat of Formation -1427.1 ± 16.7 kJ·mol−1
Dipole Moment 2.32 ± 1.08 D
Volume 733.34 Å 3
Surface Area 584.79 Å 2
HOMO Energy -8.32 ± 0.55 eV
LUMO Energy 3.35 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6r)-6-[(1s,3z)-3-[(2e)-2-[(1r,3as,7ar)-1-[(1r)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylene-cyclohexoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6r)-6-[(1s,3z)-3-[(2e)-2-[(1r,3as,7ar)-1-[(1r)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylenecyclohexoxy]-3,4,5-trihydroxy-2-tetrahydropyrancarboxylic acid
  • (2s,3s,4s,5r,6r)-6-[(1s,3z)-3-[(2e)-2-[(1r,3as,7ar)-7a-methyl-1-[(2r)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexyl]oxy-3,4,5-trihydroxy-oxane-2-carboxylic acid
  • (2s,3s,4s,5r,6r)-6-[(1s,3z)-3-[(2e)-2-[(1r,3as,7ar)-7a-methyl-1-[(2r)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
InChIKey HSMHKPFJPOTDCW-MFDWXRHISA-N
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