3-O-Acetyl-2-O-(3-O-Acetyl-6-Deoxy-β-D-Glucopyranosyl)-6-Deoxy-1-O-{[(2R,2'S,3A'R,4''S,5''R,6'S,7A'S)-5''-Methyl-4''-{[(2E)-3-Phenyl-2-Propenoyl]Oxy}Decahydrodispiro[Oxirane-2,3'-[1]Benzofuran-2',2''-Pyran]-6'-Yl]Carbonyl}-β-D-Glucopyranose

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Properties Simple | Detailed

Formula C40H52O17
IUPAC Name 3-o-acetyl-2-o-(3-o-acetyl-6-deoxy-β-d-glucopyranosyl)-6-deoxy-1-o-{[(2r,2's,3a'r,4''s,5''r,6's,7a's)-5''-methyl-4''-{[(2e)-3-phenyl-2-propenoyl]oxy}decahydrodispiro[oxirane-2,3'-[1]benzofuran-2',2''-pyran]-6'-yl]carbonyl}-β-d-glucopyranose
Molecular Mass 804.831 g·mol−1
Heat of Formation -2943.0 ± 16.7 kJ·mol−1
Dipole Moment 3.24 ± 1.08 D
Volume 927.96 Å 3
Surface Area 660.03 Å 2
HOMO Energy -9.44 ± 0.55 eV
LUMO Energy -0.56 ± eV
Point Group Symmetry C1
Synonyms
  • .beta.-d-glucopyranose, 2-o-(3-o-acetyl-6-deoxy-.beta.-d-glucopyranosyl)-6-deoxy-, 3-acetate 1-[(2's,3'r,3'as,4''s,5''r,6's,7'ar)-decahydro-5''-methyl-4''-[[(2e)-1-oxo-3-phenyl-2-propenyl]oxy]dispiro[oxirane-2,3'(2'h)-benzofuran-2',2''-[2h]pyran]-6'-carboxylate]
  • beta-d-glucopyranose, 2-o-(3-o-acetyl-6-deoxy-beta-d-glucopyranosyl)-6-deoxy-, 3-acetate 1-(decahydro-5''-methyl-4''-((1-oxo-3-phenyl-2-propenyl)oxy)dispiro(oxirane-2,3'(2'h)-benzofuran)-2',2''-(2h)pyran-6'-carboxylate), (2's-(2'-alpha(4''r*(e),5''s*),3'-beta, 3'a-alpha,6'-alpha,7'a-alpha))-
  • beta-d-glucopyranose, 2-o-(3-o-acetyl-6-deoxy-beta-d-glucopyranosyl)-6-deoxy-, 3-acetate 1-(decahydro-5''-methyl-4''-((1-oxo-3-phenyl-2-propenyl)oxy)dispiro(oxirane-2,3'(2'h)-benzofuran-2',2''-(2h)pyran)-6'-carboxylate), (2's-(2'alpha(4''r*(e),5''s*),3'beta,3'aalpha,6'alpha,7'aalpha))-
  • phylanthoside
CAS Number(s)
  • 63166-73-4
InChIKey VOTNXJVGRXZYOA-XFJWYURVSA-N
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