3,19,20-Trioxopregn-4-En-21-Yl Acetate

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Properties Simple | Detailed

Formula C23H30O5
IUPAC Name [2-[(8s,9s,10s,13s,14s,17s)-10-formyl-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate
Molecular Mass 386.481 g·mol−1
Heat of Formation -916.6 ± 16.7 kJ·mol−1
Dipole Moment 6.57 ± 1.08 D
Volume 469.02 Å 3
Surface Area 368.84 Å 2
HOMO Energy -9.80 ± 0.55 eV
LUMO Energy -0.07 ± eV
Point Group Symmetry C1
Synonyms
  • 19-oxo-11-deoxycorticosterone acetate
  • 19-oxo-doca
  • [2-[(8s,9s,10s,13s,14s,17s)-10-formyl-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate
  • [2-[(8s,9s,10s,13s,14s,17s)-10-formyl-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
  • [2-[(8s,9s,10s,13s,14s,17s)-10-methanoyl-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] ethanoate
  • acetic acid [2-[(8s,9s,10s,13s,14s,17s)-10-formyl-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester
  • acetic acid [2-[(8s,9s,10s,13s,14s,17s)-10-formyl-3-keto-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] ester
  • pregn-4-en-19-al, 21-(acetyloxy)-3,20-dioxo-
CAS Number(s)
  • 88378-35-2
InChIKey QFLMESOQPFFEMD-ZNHHMURHSA-N
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