3β,21-Diacetoxy-5-Pregnen-20-One

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Properties Simple | Detailed

Formula C25H36O5
IUPAC Name [2-[(3s,8s,9s,10r,13s,14s,17s)-3-acetoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate
Molecular Mass 416.550 g·mol−1
Heat of Formation -1080.9 ± 16.7 kJ·mol−1
Dipole Moment 2.82 ± 1.08 D
Volume 522.86 Å 3
Surface Area 411.45 Å 2
HOMO Energy -9.31 ± 0.55 eV
LUMO Energy 0.62 ± eV
Point Group Symmetry C1
Synonyms
  • 3-beta,21-dihydroxypregn-5-en-20-one di(acetate)
  • [(3s,8s,9s,10r,13s,14s,17s)-17-(2-acetoxyacetyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] acetate
  • [(3s,8s,9s,10r,13s,14s,17s)-17-(2-acetyloxyacetyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] acetate
  • [(3s,8s,9s,10r,13s,14s,17s)-17-(2-acetyloxyethanoyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] ethanoate
  • acetic acid [(3s,8s,9s,10r,13s,14s,17s)-17-(2-acetoxy-1-oxoethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] ester
  • acetic acid [(3s,8s,9s,10r,13s,14s,17s)-17-(2-acetoxyacetyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] ester
  • pregn-5-en-20-one, 3,21-bis(acetyloxy)-, (3beta)- (9ci)
InChIKey UVOTXHBDYFWIBF-YLCICSEWSA-N
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