(3S,5Z,7E,22E)-3-Hydroxy-9,10-Secoergosta-5,7,10,22-Tetraen-25-Yl β-D-Glucopyranosiduronic Acid

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Properties Simple | Detailed

Formula C34H52O8
IUPAC Name (2s,3s,4s,5r,6s)-6-[(e,2s,5r)-5-[(1r,3as,4e,7ar)-4-[(2z)-2-[(5s)-5-hydroxy-2-methylene-cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-1-yl]-1,1,2-trimethyl-hex-3-enoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
Molecular Mass 588.772 g·mol−1
Heat of Formation -1556.2 ± 16.7 kJ·mol−1
Dipole Moment 3.62 ± 1.08 D
Volume 757.69 Å 3
Surface Area 591.87 Å 2
HOMO Energy -8.50 ± 0.55 eV
LUMO Energy 3.19 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6s)-6-[(e,2s,5r)-5-[(1r,3as,4e,7ar)-4-[(2z)-2-[(5s)-5-hydroxy-2-methylene-cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-1-yl]-1,1,2-trimethyl-hex-3-enoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-[(e,2s,5r)-5-[(1r,3as,4e,7ar)-4-[(2z)-2-[(5s)-5-hydroxy-2-methylenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-1-yl]-1,1,2-trimethylhex-3-enoxy]-3,4,5-trihydroxy-2-tetrahydropyrancarboxylic acid
  • (2s,3s,4s,5r,6s)-6-[(e,3s,6r)-6-[(1r,3as,4e,7ar)-4-[(2z)-2-[(5s)-5-hydroxy-2-methylidene-cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-1-yl]-2,3-dimethyl-hept-4-en-2-yl]oxy-3,4,5-trihydroxy-oxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-[(e,3s,6r)-6-[(1r,3as,4e,7ar)-4-[(2z)-2-[(5s)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-1-yl]-2,3-dimethylhept-4-en-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
InChIKey MWEHQOJAQKGFMP-LPWBXTEISA-N
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