4-{[(6α,11Beta)-11,21-Dihydroxy-6-Methyl-3,20-Dioxopregna-1,4-Dien-17-Yl]Oxy}-4-Oxobutanoic Acid

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Properties Simple | Detailed

Formula C26H34O8
IUPAC Name 4-[[(6s,8s,9s,10r,11s,13s,14s,17r)-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
Molecular Mass 474.543 g·mol−1
Heat of Formation -1480.5 ± 16.7 kJ·mol−1
Dipole Moment 5.10 ± 1.08 D
Volume 559.52 Å 3
Surface Area 434.02 Å 2
HOMO Energy -9.81 ± 0.55 eV
LUMO Energy -0.42 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[[(6s,8s,9s,10r,11s,13s,14s,17r)-11-hydroxy-17-(2-hydroxy-1-oxoethyl)-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
  • 4-[[(6s,8s,9s,10r,11s,13s,14s,17r)-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl]oxy]-4-oxo-butanoic acid
  • 4-[[(6s,8s,9s,10r,11s,13s,14s,17r)-11-hydroxy-17-(2-hydroxyethanoyl)-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl]oxy]-4-oxo-butanoic acid
  • 4-[[(6s,8s,9s,10r,11s,13s,14s,17r)-17-glycoloyl-11-hydroxy-3-keto-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl]oxy]-4-keto-butyric acid
  • methylprednisolone 17-hemisuccinate
  • pregna-1,4-diene-3,20-dione, 17-(3-carboxy-1-oxopropoxy)-11,21-dihydroxy-6-methyl-, (6alpha,11beta)-
CAS Number(s)
  • 77074-42-1
InChIKey VDJNUHGXSJAWMH-XYMSELFBSA-N
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