(3α,13α,14Beta,16Beta,17α)-3-Acetoxy-16-Hydroxy-21,23-Dioxolanosta-7,24-Dien-28-Oic Acid

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Formula C32H46O7
IUPAC Name (3r,4s,5r,9r,10r,13s,14s,16s,17s)-3-acetoxy-17-[(1r)-1-formyl-5-methyl-3-oxo-hex-4-enyl]-16-hydroxy-4,10,13,14-tetramethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthrene-4-carboxylic acid
Molecular Mass 542.703 g·mol−1
Heat of Formation -1448.9 ± 16.7 kJ·mol−1
Dipole Moment 6.64 ± 1.08 D
Volume 667.47 Å 3
Surface Area 502.82 Å 2
HOMO Energy -9.09 ± 0.55 eV
LUMO Energy 2.70 ± eV
Point Group Symmetry C1
Synonyms
  • (3r,4s,5r,9r,10r,13s,14s,16s,17s)-3-acetoxy-17-[(1r)-1-formyl-3-keto-5-methyl-hex-4-enyl]-16-hydroxy-4,10,13,14-tetramethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthrene-4-carboxylic acid
  • (3r,4s,5r,9r,10r,13s,14s,16s,17s)-3-acetoxy-17-[(1r)-1-formyl-5-methyl-3-oxo-hex-4-enyl]-16-hydroxy-4,10,13,14-tetramethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthrene-4-carboxylic acid
  • (3r,4s,5r,9r,10r,13s,14s,16s,17s)-3-acetoxy-17-[(1r)-1-formyl-5-methyl-3-oxohex-4-enyl]-16-hydroxy-4,10,13,14-tetramethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthrene-4-carboxylic acid
  • (3r,4s,5r,9r,10r,13s,14s,16s,17s)-3-acetyloxy-16-hydroxy-4,10,13,14-tetramethyl-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-carboxylic acid
  • (3r,4s,5r,9r,10r,13s,14s,16s,17s)-3-acetyloxy-16-hydroxy-4,10,13,14-tetramethyl-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-carboxylic acid
  • 3-acetoxy-17-(1-formyl-5-methyl-3-oxo-hex-4-enyl)-16-hydroxy-4,10,13,14-tetramethyl-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthrene-4-carboxylic acid
  • gr3
InChIKey MKGUGMKLWZNKQT-DWJUSYOASA-N
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