3-({[(11β,16Alpha)-9-Fluoro-11,17-Dihydroxy-16-Methyl-3,20-Dioxopregna-1,4-Dien-21-Yl]Oxy}Carbonyl)Benzenesulfonic Acid

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Properties Simple | Detailed

Formula C29H33FO9S
IUPAC Name [2-[(8s,9r,10s,11s,13s,14s,16r,17r)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydro-2h-cyclopenta[a]phenanthren-2-id-17-yl]-2-oxo-ethyl] 3-sulfonatobenzene-2,4,5,6-tetraide-1-carboxylate
Molecular Mass 576.630 g·mol−1
Heat of Formation -1678.3 ± 16.7 kJ·mol−1
Dipole Moment 5.32 ± 1.08 D
Volume 638.17 Å 3
Surface Area 497.85 Å 2
HOMO Energy -9.86 ± 0.55 eV
LUMO Energy -1.14 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[2-[(8s,9r,10s,11s,13s,14s,16r,17r)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethoxy]carbonylbenzenesulfonic acid
  • 3-[2-[(8s,9r,10s,11s,13s,14s,16r,17r)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylbenzenesulfonic acid
  • 3-[2-[(8s,9r,10s,11s,13s,14s,16r,17r)-9-fluoro-11,17-dihydroxy-3-keto-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-keto-ethoxy]carbonylbenzenesulfonic acid
  • 3-[[2-[(8s,9r,10s,11s,13s,14s,16r,17r)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-oxomethyl]benzenesulfonic acid
  • dexamethasone 21-(sodium 3-sulphobenzoate)
  • dexamethasone-21-sulfobenzoate
CAS Number(s)
  • 16978-57-7
InChIKey TWQWRHIQRAZHPR-XNXCGYEVSA-N
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