(9β,11Alpha)-11-Hydroxypregn-4-Ene-3,20-Dione

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Properties Simple | Detailed

Formula C21H30O3
IUPAC Name (8s,9r,10r,11r,13s,14s,17s)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Molecular Mass 330.461 g·mol−1
Heat of Formation -632.4 ± 16.7 kJ·mol−1
Dipole Moment 4.25 ± 1.08 D
Volume 415.9 Å 3
Surface Area 322.79 Å 2
HOMO Energy -9.77 ± 0.55 eV
LUMO Energy -0.03 ± eV
Point Group Symmetry C1
Synonyms
  • (8s,9r,10r,11r,13s,14s,17s)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
  • (8s,9r,10r,11r,13s,14s,17s)-17-ethanoyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
InChIKey BFZHCUBIASXHPK-OQZLCYPDSA-N
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