(9Xi,11β)-9-Fluoro-11,21-Dihydroxypregn-4-Ene-3,20-Dione

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Properties Simple | Detailed

Formula C21H29FO4
IUPAC Name (8s,9r,10s,11s,13s,14s,17s)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-3-one
Molecular Mass 364.451 g·mol−1
Heat of Formation -1004.4 ± 16.7 kJ·mol−1
Dipole Moment 4.34 ± 1.08 D
Volume 434.99 Å 3
Surface Area 336.03 Å 2
HOMO Energy -9.81 ± 0.55 eV
LUMO Energy -0.04 ± eV
Point Group Symmetry C1
Synonyms
  • (8s,9r,10s,11s,13s,14s,17s)-9-fluoro-11-hydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-3-one
  • (8s,9r,10s,11s,13s,14s,17s)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-3-one
  • (8s,9r,10s,11s,13s,14s,17s)-9-fluoro-11-hydroxy-17-(2-hydroxyethanoyl)-10,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-3-one
  • (8s,9r,10s,11s,13s,14s,17s)-9-fluoro-17-glycoloyl-11-hydroxy-10,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-3-one
InChIKey VKNOLWUDFZODKY-YNZBODFESA-N
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