Amarogentin

Molecule SVG Image

Properties Simple | Detailed

Formula C29H30O13
IUPAC Name [(2s,3r,4s,5s,6r)-2-[[(3s,4r,4as)-8-oxo-4-vinyl-4,4a,5,6-tetrahydro-3h-pyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl] 2,4-dihydroxy-6-(3-hydroxyphenyl)benzoate
Molecular Mass 586.541 g·mol−1
Heat of Formation -2078.6 ± 16.7 kJ·mol−1
Dipole Moment 2.29 ± 1.08 D
Volume 645.6 Å 3
Surface Area 481.57 Å 2
HOMO Energy -9.45 ± 0.55 eV
LUMO Energy -0.75 ± eV
Point Group Symmetry C1
Synonyms
  • (1,1'-biphenyl)-2-carboxylic acid, 3,3',5-trihydroxy-, 2-ester with 5-ethenyl-6-(beta-d-glucopyranosyloxy)-4,4a,5,6-tetrahydro-1h,3h-pyrano(3,4-c)pyran-1-one, (4as-(4aalpha,5beta,6alpha))-
  • (4ar)-5t-ethenyl-6c-[o(2)-(3,5,3'-trihydroxybiphenyl-2-ylcarbonyl)-beta-d-glucopyranosyloxy]-4,4ar,5,6-tetrahydro-3h-pyrano[3,4-c]pyran-1-one
  • 1h,3h-pyrano(3,4-c)pyran-1-one, 5-ethenyl-4,4a,5,6-tetrahydro-6-((2-o-((3,3',5-trihydroxy(1,1'-biphenyl)-2-yl)carbonyl)-beta-d-glucopyranosyl)oxy)-, (4as,5r,6s)-
  • 2,4-dihydroxy-6-(3-hydroxyphenyl)benzoic acid [(2s,3r,4s,5s,6r)-2-[[(4as,5r,6s)-1-keto-5-vinyl-4,4a,5,6-tetrahydro-3h-pyrano[5,4-c]pyran-6-yl]oxy]-4,5-dihydroxy-6-methylol-tetrahydropyran-3-yl] ester
  • 2,4-dihydroxy-6-(3-hydroxyphenyl)benzoic acid [(2s,3r,4s,5s,6r)-2-[[(4as,5r,6s)-1-oxo-5-vinyl-4,4a,5,6-tetrahydro-3h-pyrano[5,4-c]pyran-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)-3-tetrahydropyranyl] ester
  • 2-(4as-(4aalpha,5beta,6alpha))-3,3',5-trihydroxy-(1,1'-biphenyl)-2-carboxylate
  • [(2s,3r,4s,5s,6r)-2-[[(4as,5r,6s)-1-oxo-5-vinyl-4,4a,5,6-tetrahydro-3h-pyrano[5,4-c]pyran-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl] 2,4-dihydroxy-6-(3-hydroxyphenyl)benzoate
  • [(2s,3r,4s,5s,6r)-2-[[(4as,5r,6s)-5-ethenyl-1-oxo-4,4a,5,6-tetrahydro-3h-pyrano[5,4-c]pyran-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,4-dihydroxy-6-(3-hydroxyphenyl)benzoate
CAS Number(s)
  • 21018-84-8
InChIKey DBOVHQOUSDWAPQ-WTONXPSSSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O