Estradiol 17-Nicotinate 3-Propionate

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Properties Simple | Detailed

Formula C27H31NO4
IUPAC Name [(8r,9s,13s,14s,17s)-13-methyl-3-propanoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pyridine-3-carboxylate
Molecular Mass 433.539 g·mol−1
Heat of Formation -629.8 ± 16.7 kJ·mol−1
Dipole Moment 1.15 ± 1.08 D
Volume 526.23 Å 3
Surface Area 442.0 Å 2
HOMO Energy -8.98 ± 0.55 eV
LUMO Energy 2.08 ± eV
Point Group Symmetry C1
Synonyms
  • 3-pyridinecarboxylic acid [(8r,9s,13s,14s,17s)-13-methyl-3-(1-oxopropoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester
  • [(8r,9s,13s,14s,17s)-13-methyl-3-propanoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pyridine-3-carboxylate
  • estrapronicate
  • nicotinic acid [(8r,9s,13s,14s,17s)-13-methyl-3-propionyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester
CAS Number(s)
  • 4140-20-9
InChIKey FXMSQUVSUXBBAB-TXDQRGGKSA-N
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