(11β,16Alpha)-9-Fluoro-11,17-Dihydroxy-21-[(2-Isothiocyanatoethyl)Sulfanyl]-16-Methylpregna-1,4-Diene-3,20-Dione

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Properties Simple | Detailed

Formula C25H32FNO4S2
IUPAC Name (8s,9r,10s,11s,13s,14s,16r,17r)-9-fluoro-11,17-dihydroxy-17-[2-(2-isothiocyanatoethylsulfanyl)acetyl]-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
Molecular Mass 493.654 g·mol−1
Heat of Formation -548.0 ± 16.7 kJ·mol−1
Dipole Moment 6.37 ± 1.08 D
Volume 572.15 Å 3
Surface Area 448.48 Å 2
HOMO Energy -8.66 ± 0.55 eV
LUMO Energy -1.61 ± eV
Point Group Symmetry C1
Synonyms
  • (8s,9r,10s,11s,13s,14s,16r,17r)-9-fluoro-11,17-dihydroxy-17-[2-(2-isothiocyanatoethylsulfanyl)acetyl]-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
  • (8s,9r,10s,11s,13s,14s,16r,17r)-9-fluoro-11,17-dihydroxy-17-[2-(2-isothiocyanatoethylsulfanyl)ethanoyl]-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
  • (8s,9r,10s,11s,13s,14s,16r,17r)-9-fluoro-11,17-dihydroxy-17-[2-(2-isothiocyanatoethylthio)-1-oxoethyl]-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
  • (8s,9r,10s,11s,13s,14s,16r,17r)-9-fluoro-11,17-dihydroxy-17-[2-(2-isothiocyanatoethylthio)acetyl]-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
  • dex-ncs
  • dexamethasone 21-(beta-isothiocyanatoethyl)thioether
CAS Number(s)
  • 131567-23-2
InChIKey WTZZZLTVUGGSLC-DCWIGXARSA-N
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