(11β,16Alpha)-9-Fluoro-11,16,17-Trihydroxy-3,20-Dioxopregna-1,4-Dien-21-Yl Salicylate

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Formula C28H31FO8
IUPAC Name [2-[(8s,9r,10s,11s,13s,14s,16r,17s)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] 2-hydroxybenzoate
Molecular Mass 514.539 g·mol−1
Heat of Formation -1530.0 ± 16.7 kJ·mol−1
Dipole Moment 6.73 ± 1.08 D
Volume 572.8 Å 3
Surface Area 441.57 Å 2
HOMO Energy -9.65 ± 0.55 eV
LUMO Energy 2.05 ± eV
Point Group Symmetry C1
Synonyms
  • 2-hydroxybenzoic acid [2-[(8s,9r,10s,11s,13s,14s,16r,17s)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester
  • 2-hydroxybenzoic acid [2-[(8s,9r,10s,11s,13s,14s,16r,17s)-9-fluoro-11,16,17-trihydroxy-3-keto-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] ester
  • [2-[(8s,9r,10s,11s,13s,14s,16r,17s)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] 2-hydroxybenzoate
  • [2-[(8s,9r,10s,11s,13s,14s,16r,17s)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-hydroxybenzoate
InChIKey FVUHHROTFPGTFL-HEPWVPJPSA-N
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