1-O-[(3α,12α,13α,14Beta,16Beta,17α)-3-Acetoxy-12,16,30-Trihydroxy-21,23,28-Trioxolanosta-7,24-Dien-28-Yl]-Beta-L-Glucopyranose

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Properties Simple | Detailed

Formula C38H56O14
IUPAC Name [(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (3r,4s,5r,9r,10r,12s,13s,14s,16s,17s)-3-acetoxy-17-[(1r)-1-formyl-5-methyl-3-oxo-hex-4-enyl]-12,16-dihydroxy-14-(hydroxymethyl)-4,10,13-trimethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthrene-4-carboxylate
Molecular Mass 736.843 g·mol−1
Heat of Formation -2719.6 ± 16.7 kJ·mol−1
Dipole Moment 9.73 ± 1.08 D
Volume 859.55 Å 3
Surface Area 631.9 Å 2
HOMO Energy -9.41 ± 0.55 eV
LUMO Energy 2.79 ± eV
Point Group Symmetry C1
Synonyms
  • (3r,4s,5r,9r,10r,12s,13s,14s,16s,17s)-3-acetoxy-17-[(1r)-1-formyl-3-keto-5-methyl-hex-4-enyl]-12,16-dihydroxy-4,10,13-trimethyl-14-methylol-2,3,5,6,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthrene-4-carboxylic acid [(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] ester
  • (3r,4s,5r,9r,10r,12s,13s,14s,16s,17s)-3-acetoxy-17-[(1r)-1-formyl-5-methyl-3-oxohex-4-enyl]-12,16-dihydroxy-14-(hydroxymethyl)-4,10,13-trimethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthrene-4-carboxylic acid [(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl] ester
  • [(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3r,4s,5r,9r,10r,12s,13s,14s,16s,17s)-3-acetyloxy-12,16-dihydroxy-14-(hydroxymethyl)-4,10,13-trimethyl-17-[(2r)-6-methyl-1,4-dioxo-hept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthrene-4-carboxylate
  • [(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3r,4s,5r,9r,10r,12s,13s,14s,16s,17s)-3-acetyloxy-12,16-dihydroxy-14-(hydroxymethyl)-4,10,13-trimethyl-17-[(2r)-6-methyl-1,4-dioxohept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthrene-4-carboxylate
  • [(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (3r,4s,5r,9r,10r,12s,13s,14s,16s,17s)-3-acetoxy-17-[(1r)-1-formyl-5-methyl-3-oxo-hex-4-enyl]-12,16-dihydroxy-14-(hydroxymethyl)-4,10,13-trimethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthrene-4-carboxylate
  • gr4
  • r3-acetoxy-17-(1-formyl-5-methyl-3-oxo-hex-4-enyl)-12,16-dihydroxy-14-hydroxymethyl-4,10,13-trimethyl-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthrene-4-carboxylic acid idopyranosyl ester
InChIKey ICEIDITWEARXBX-KIWBXHNRSA-N
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