(3β,5Alpha,15β)-15-Hydroxy-4-Methylene-3-[(4-O-Methyl-Alpha-L-Glucopyranosyl)Oxy]Ergosta-8,24(28)-Diene-14-Carboxylic Acid

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Properties Simple | Detailed

Formula C37H46O9
IUPAC Name but-1-yne; (3s,5r,10s,13r,14s,15r,17r)-15-hydroxy-3-[(5s)-5-methoxy-3,4-dioxo-6-(oxomethylene)tetrahydropyran-2,5-diid-2-yl]oxy-10,13-dimethyl-4-methylene-17-vinyl-2,3,5,6,7,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthrene-14-carboxylate; prop-1-yne
Molecular Mass 634.756 g·mol−1
Heat of Formation -1813.9 ± 16.7 kJ·mol−1
Dipole Moment 3.54 ± 1.08 D
Volume 815.26 Å 3
Surface Area 595.7 Å 2
HOMO Energy -8.96 ± 0.55 eV
LUMO Energy 0.62 ± eV
Point Group Symmetry C1
Synonyms
  • (3s,5r,10s,13r,14s,15r,17r)-3-[(2r,3s,4s,5r,6s)-3,4-dihydroxy-5-methoxy-6-methylol-tetrahydropyran-2-yl]oxy-15-hydroxy-17-[(1r)-4-isopropyl-1-methyl-pent-4-enyl]-10,13-dimethyl-4-methylene-2,3,5,6,7,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthrene-14-carboxylic acid
  • (3s,5r,10s,13r,14s,15r,17r)-3-[(2r,3s,4s,5r,6s)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxy-oxan-2-yl]oxy-15-hydroxy-10,13-dimethyl-4-methylidene-17-[(2r)-6-methyl-5-methylidene-heptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthrene-14-carboxylic acid
  • (3s,5r,10s,13r,14s,15r,17r)-3-[(2r,3s,4s,5r,6s)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxy-tetrahydropyran-2-yl]oxy-17-[(1r)-1,5-dimethyl-4-methylene-hexyl]-15-hydroxy-10,13-dimethyl-4-methylene-2,3,5,6,7,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthrene-14-carboxylic acid
  • (3s,5r,10s,13r,14s,15r,17r)-3-[(2r,3s,4s,5r,6s)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-15-hydroxy-10,13-dimethyl-4-methylidene-17-[(2r)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthrene-14-carboxylic acid
  • (3s,5r,10s,13r,14s,15r,17r)-3-[[(2r,3s,4s,5r,6s)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxy-2-tetrahydropyranyl]oxy]-17-[(1r)-1,5-dimethyl-4-methylenehexyl]-15-hydroxy-10,13-dimethyl-4-methylene-2,3,5,6,7,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthrene-14-carboxylic acid
  • ascosteroside
InChIKey VWTJLWBUAZAHKW-VFKIOILVSA-N
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