(11β,17Alpha)-11,17,21-Trihydroxypregn-4-Ene-3,20-Dione

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Properties Simple | Detailed

Formula C21H30O5
IUPAC Name (8s,9s,10r,11s,13s,14s,17s)-11,17-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 -972.9 ± 16.7 kJ·mol−1
Dipole Moment 6.90 ± 1.08 D
Volume 436.87 Å 3
Surface Area 340.12 Å 2
HOMO Energy -9.71 ± 0.55 eV
LUMO Energy 0.06 ± eV
Point Group Symmetry C1
Synonyms
  • (8s,9s,10r,11s,13s,14s,17s)-11,17-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
  • (8s,9s,10r,11s,13s,14s,17s)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-3-one
  • (8s,9s,10r,11s,13s,14s,17s)-11,17-dihydroxy-17-(2-hydroxyethanoyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-3-one
  • (8s,9s,10r,11s,13s,14s,17s)-17-glycoloyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-3-one
InChIKey JYGXADMDTFJGBT-CZFMHFDVSA-N
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