.β.-Estradiol Diacetate

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Properties Simple | Detailed

Formula C22H28O4
IUPAC Name [(8r,9s,13s,14s,17r)-17-acetoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
Molecular Mass 356.455 g·mol−1
Heat of Formation -801.0 ± 16.7 kJ·mol−1
Dipole Moment 3.18 ± 1.08 D
Volume 438.07 Å 3
Surface Area 370.7 Å 2
HOMO Energy -8.99 ± 0.55 eV
LUMO Energy -0.05 ± eV
Point Group Symmetry C1
Synonyms
  • [(8r,9s,13s,14s,17r)-3-acetoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
  • [(8r,9s,13s,14s,17r)-3-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
  • [(8r,9s,13s,14s,17r)-3-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ethanoate
  • acetic acid [(8r,9s,13s,14s,17r)-3-acetoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester
InChIKey VQHQLBARMFAKSV-BDHVOXNPSA-N
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