A-Morroniside

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Formula C17H26O11
IUPAC Name methyl (1s,3s,4as,8s,8as)-3-hydroxy-1-methyl-8-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate
Molecular Mass 406.382 g·mol−1
Heat of Formation -1989.8 ± 16.7 kJ·mol−1
Dipole Moment 4.24 ± 1.08 D
Volume 453.01 Å 3
Surface Area 373.52 Å 2
HOMO Energy -9.75 ± 0.55 eV
LUMO Energy -0.09 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,4as,6s,8s,8as)-6-hydroxy-8-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1,4a,5,6,8,8a-hexahydropyrano[4,3-d]pyran-4-carboxylic acid methyl ester
  • (1s,4as,6s,8s,8as)-6-hydroxy-8-methyl-1-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-1,4a,5,6,8,8a-hexahydropyrano[4,3-d]pyran-4-carboxylic acid methyl ester
  • methyl (1s,4as,6s,8s,8as)-6-hydroxy-8-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,8,8a-hexahydropyrano[4,3-d]pyran-4-carboxylate
  • methyl (1s,4as,6s,8s,8as)-6-hydroxy-8-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,6,8,8a-hexahydropyrano[4,3-d]pyran-4-carboxylate
InChIKey YTZSBJLNMIQROD-VYDXWPHLSA-N
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