Negundoside

Molecule SVG Image

Properties Simple | Detailed

Formula C21H14O12
IUPAC Name (7s)-1-[3-(4-hydroxy-2-methyl-but-3-ynoyl)oxy-4,5-dioxo-6-(oxomethylene)tetrahydropyran-2-yl]oxyspiro[1h-cyclopenta[c]pyran-7,2'-oxirane]-4-carboxylate
Molecular Mass 458.329 g·mol−1
Heat of Formation -2112.7 ± 16.7 kJ·mol−1
Dipole Moment 4.06 ± 1.08 D
Volume 546.43 Å 3
Surface Area 412.68 Å 2
HOMO Energy -9.60 ± 0.55 eV
LUMO Energy -0.48 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,4as,7s,7as)-1-[(2s,3r,4s,5s,6r)-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-[(2s,3r,4s,5s,6r)-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-[(2s,3r,4s,5s,6r)-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-[(2s,3r,4s,5s,6r)-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-[[(2s,3r,4s,5s,6r)-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
InChIKey RFCSGMIUBXUYSE-KLZCBZFCSA-N
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