{[(8Xi,9Xi,11β,14Xi,16β)-9-Fluoro-11,17,21-Trihydroxy-16-Methyl-3,20-Dioxopregna-1,4-Dien-4-Yl]Sulfanyl}Acetic Acid

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Formula C24H31FO7S
IUPAC Name 2-[[(8s,9r,10s,11s,13s,14s,16s,17r)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]acetate
Molecular Mass 482.562 g·mol−1
Heat of Formation -1482.6 ± 16.7 kJ·mol−1
Dipole Moment 4.03 ± 1.08 D
Volume 546.03 Å 3
Surface Area 404.36 Å 2
HOMO Energy -8.69 ± 0.55 eV
LUMO Energy -0.81 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[[(8s,9r,10s,11s,13s,14s,16s,17r)-9-fluoro-11,17-dihydroxy-17-(2-hydroxy-1-oxoethyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl]thio]acetic acid
  • 2-[[(8s,9r,10s,11s,13s,14s,16s,17r)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]acetic acid
  • 2-[[(8s,9r,10s,11s,13s,14s,16s,17r)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyethanoyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]ethanoic acid
  • 2-[[(8s,9r,10s,11s,13s,14s,16s,17r)-9-fluoro-17-glycoloyl-11,17-dihydroxy-3-keto-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl]thio]acetic acid
InChIKey YNWPGLLPEDRZEY-YXMUHAPFSA-N
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