Amethyl-, (1'S,2'R,4'Ar,4'Br,7'S,8'Ar,10'Ar)-

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Properties Simple | Detailed

Formula C38H60O12
IUPAC Name (2s,3r,4s,5s,6r)-2-[(2s,4ar,4br,7r,8s,8ar,10ar)-7-[(1r,2s)-2-acetyloxy-1-methyl-3-[(2s,4r)-4-methyl-5-oxo-furan-2,4-diid-2-yl]propyl]-1,1,4a,8a-tetramethyl-2'-oxo-spiro[2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-8,4'-tetrahydrofuran]-2-yl]oxy-6-(oxidomethyl)tetrahydropyran-2,3,4,5,6-pentaide-3,4,5-triolate
Molecular Mass 708.876 g·mol−1
Heat of Formation -2497.4 ± 16.7 kJ·mol−1
Dipole Moment 5.07 ± 1.08 D
Volume 860.46 Å 3
Surface Area 614.33 Å 2
HOMO Energy -9.98 ± 0.55 eV
LUMO Energy 0.98 ± eV
Point Group Symmetry C1
Synonyms
  • 21-nor-16,17-secodammarane-16,26-dioic acid, 20-(acetyloxy)-3-(beta-d- glucopyranosyloxy)-23,30-dihydroxy-17-methyl-, di-gamma-lactone, (3beta,17r,20s,23s,25r)-
  • [(1s,2r)-2-[(1s,2r,4ar,4br,7s,8ar,10ar)-4b,8,8,10a-tetramethyl-2'-oxo-7-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-spiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-tetrahydrofuran]-2-yl]-1-[[(2s,4r)-4-methyl-5-oxo-tetrahydrofuran-2-yl]methyl]propyl] acetate
  • [(2s,3r)-3-[(1s,2r,4ar,4br,7s,8ar,10ar)-4b,8,8,10a-tetramethyl-2'-oxo-7-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-spiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2-yl]-1-[(2s,4r)-4-methyl-5-oxo-oxolan-2-yl]butan-2-yl] ethanoate
  • [(2s,3r)-3-[(1s,2r,4ar,4br,7s,8ar,10ar)-4b,8,8,10a-tetramethyl-2'-oxo-7-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2-yl]-1-[(2s,4r)-4-methyl-5-oxooxolan-2-yl]butan-2-yl] acetate
  • acetic acid [(1s,2r)-2-[(1s,2r,4ar,4br,7s,8ar,10ar)-2'-keto-4b,8,8,10a-tetramethyl-7-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-spiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-tetrahydrofuran]-2-yl]-1-[[(2s,4r)-5-keto-4-methyl-tetrahydrofuran-2-yl]methyl]propyl] ester
  • acetic acid [(1s,2r)-2-[(1s,2r,4ar,4br,7s,8ar,10ar)-4b,8,8,10a-tetramethyl-2'-oxo-7-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-2-spiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-tetrahydrofuran]yl]-1-[[(2s,4r)-4-methyl-5-oxo-2-tetrahydrofuranyl]methyl]propyl] ester
  • hovenidulcioside b2
  • spiro(furan-3(2h),1'(2'h)-phenanthren)-5(4h)-one, 2'-((1r,2s)-2-(acetyloxy)-1-methyl-3-((2s,4r)-tetrahydro-4-methyl-5-oxo-2-furanyl)propyl)-7'-(beta-d-glucopyranosyloxy)dodecahydro-4'b,8',8',10'a-tetramethyl-, (1's,2'r,4'ar,4'br,7's,8'ar,10'ar)-
CAS Number(s)
  • 174902-17-1
InChIKey ZWAMUWXPVAELPG-HRVCMFSSSA-N
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