(3As,6R,6Ar,8S,9Ar,9Bs)-6-Hydroxy-6-Methyl-3,9-Bis(Methylene)-2-Oxododecahydroazuleno[4,5-B]Furan-8-Yl 2,6-Bis-O-[(4-Hydroxyphenyl)Acetyl]-β-D-Glucopyranoside

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Properties Simple | Detailed

Formula C37H42O13
IUPAC Name [(2r,3s,4s,5r,6r)-6-[[(3as,6r,6ar,8s,9ar,9bs)-6-hydroxy-6-methyl-3,9-dimethylene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl]oxy]-3,4-dihydroxy-5-[2-(4-hydroxyphenyl)acetyl]oxy-tetrahydropyran-2-yl]methyl 2-(4-hydroxyphenyl)acetate
Molecular Mass 694.722 g·mol−1
Heat of Formation -2146.3 ± 16.7 kJ·mol−1
Dipole Moment 4.50 ± 1.08 D
Volume 794.42 Å 3
Surface Area 566.84 Å 2
HOMO Energy -9.12 ± 0.55 eV
LUMO Energy -0.14 ± eV
Point Group Symmetry C1
Synonyms
  • 2-(4-hydroxyphenyl)acetic acid [(2r,3r,4s,5s,6r)-2-[[(3as,6r,6ar,8s,9ar,9bs)-6-hydroxy-2-keto-6-methyl-3,9-dimethylene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[5,4-d]furan-8-yl]oxy]-4,5-dihydroxy-6-[[2-(4-hydroxyphenyl)acetyl]oxymethyl]tetrahydropyran-3-yl] ester
  • 2-(4-hydroxyphenyl)acetic acid [(2r,3r,4s,5s,6r)-2-[[(3as,6r,6ar,8s,9ar,9bs)-6-hydroxy-6-methyl-3,9-dimethylene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl]oxy]-4,5-dihydroxy-6-[[2-(4-hydroxyphenyl)-1-oxoethoxy]methyl]-3-tetrahydropyranyl] ester
  • [(2r,3r,4s,5s,6r)-2-[[(3as,6r,6ar,8s,9ar,9bs)-6-hydroxy-6-methyl-3,9-dimethylene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl]oxy]-4,5-dihydroxy-6-[[2-(4-hydroxyphenyl)acetyl]oxymethyl]tetrahydropyran-3-yl] 2-(4-hydroxyphenyl)acetate
  • [(2r,3r,4s,5s,6r)-2-[[(3as,6r,6ar,8s,9ar,9bs)-6-hydroxy-6-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl]oxy]-4,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethanoyloxymethyl]oxan-3-yl] 2-(4-hydroxyphenyl)ethanoate
  • [(2r,3r,4s,5s,6r)-2-[[(3as,6r,6ar,8s,9ar,9bs)-6-hydroxy-6-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl]oxy]-4,5-dihydroxy-6-[[2-(4-hydroxyphenyl)acetyl]oxymethyl]oxan-3-yl] 2-(4-hydroxyphenyl)acetate
InChIKey GDSPNUSHQQYFSK-MCOQXLJUSA-N
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