(16α)-16,17,21-Trihydroxypregn-4-Ene-3,20-Dione

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Properties Simple | Detailed

Formula C21H30O5
IUPAC Name (8r,9s,10r,13s,14s,16r,17s)-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-3-one
Molecular Mass 362.460 g·mol−1
Heat of Formation -988.3 ± 16.7 kJ·mol−1
Dipole Moment 1.76 ± 1.08 D
Volume 436.68 Å 3
Surface Area 344.07 Å 2
HOMO Energy -9.94 ± 0.55 eV
LUMO Energy -0.18 ± eV
Point Group Symmetry C1
Synonyms
  • (8r,9s,10r,13s,14s,16r,17s)-16,17-dihydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-3-one
  • (8r,9s,10r,13s,14s,16r,17s)-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-3-one
  • (8r,9s,10r,13s,14s,16r,17s)-16,17-dihydroxy-17-(2-hydroxyethanoyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-3-one
  • (8r,9s,10r,13s,14s,16r,17s)-17-glycoloyl-16,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-3-one
  • 16alpha-hydroxycortexolone
  • pregn-4-ene-3,20-dione, 16,17,21-trihydroxy-, (16alpha)-
CAS Number(s)
  • 21356-07-0
InChIKey AAFWTQNVEGXFKN-NSHPWUEQSA-N
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