(1S,4As,7S,7As)-7-Hydroxy-1-{[2-O-(4-Hydroxybenzoyl)-β-L-Glucopyranosyl]Oxy}-7-Methyl-1,4A,5,6,7,7A-Hexahydrocyclopenta[C]Pyran-4-Carboxylic Acid

Molecule SVG Image

Properties Simple | Detailed

Formula C23H28O12
IUPAC Name (7s)-1-[3-[4-hydroxy-2-(oxomethylene)but-3-ynoxy]-4,5-dioxo-6-(oxomethylene)pyran-2-yl]oxyspiro[1h-cyclopenta[c]pyran-7,2'-oxirane]-4-carboxylate
Molecular Mass 496.461 g·mol−1
Heat of Formation -2108.8 ± 16.7 kJ·mol−1
Dipole Moment 9.40 ± 1.08 D
Volume 546.45 Å 3
Surface Area 437.1 Å 2
HOMO Energy -9.71 ± 0.55 eV
LUMO Energy 1.92 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,4as,7s,7as)-1-[(2r,3s,4r,5r,6s)-4,5-dihydroxy-3-(4-hydroxybenzoyl)oxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1h-cyclopenta[d]pyran-4-carboxylic acid
  • (1s,4as,7s,7as)-1-[(2r,3s,4r,5r,6s)-4,5-dihydroxy-3-(4-hydroxybenzoyl)oxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1h-cyclopenta[d]pyran-4-carboxylic acid
  • (1s,4as,7s,7as)-1-[(2r,3s,4r,5r,6s)-4,5-dihydroxy-3-(4-hydroxybenzoyl)oxy-6-methylol-tetrahydropyran-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1h-cyclopenta[d]pyran-4-carboxylic acid
  • (1s,4as,7s,7as)-1-[(2r,3s,4r,5r,6s)-4,5-dihydroxy-6-(hydroxymethyl)-3-(4-hydroxyphenyl)carbonyloxy-oxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1h-cyclopenta[d]pyran-4-carboxylic acid
  • (1s,4as,7s,7as)-1-[[(2r,3s,4r,5r,6s)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(4-hydroxyphenyl)-oxomethoxy]-2-tetrahydropyranyl]oxy]-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1h-cyclopenta[d]pyran-4-carboxylic acid
  • cyclopenta[c]pyran-4-carboxylic acid, 1,4a,5,6,7,7a-hexahydro-7-hydroxy-1-[[2-o-(4-hydroxybenzoyl)-b-l-glucopyranosyl]oxy]-7-methyl-, (1s,4as,7s,7as)-
  • negundoside
InChIKey RFCSGMIUBXUYSE-VQIZJOCYSA-N
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