(17β)-3-Hydroxyestra-1(10),2,4-Trien-17-Yl 1-Methyl-1,4-Dihydropyridine-3-Carboxylate

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Properties Simple | Detailed

Formula C25H31NO3
IUPAC Name [(8r,9s,13s,14s,17s)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-methyl-4h-pyridine-3-carboxylate
Molecular Mass 393.519 g·mol−1
Heat of Formation -470.2 ± 16.7 kJ·mol−1
Dipole Moment 4.49 ± 1.08 D
Volume 488.98 Å 3
Surface Area 404.27 Å 2
HOMO Energy -8.10 ± 0.55 eV
LUMO Energy 0.05 ± eV
Point Group Symmetry C1
Synonyms
  • (3-hydroxy-17-((1-methyl-1,4-dihydropyridin-3-yl)carbonyl)oxy)estra-1,3,5(10)-triene
  • 1-methyl-4h-pyridine-3-carboxylic acid [(8r,9s,13s,14s,17s)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester
  • [(8r,9s,13s,14s,17s)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-methyl-4h-pyridine-3-carboxylate
  • cds-e2
  • estra-1,3,5(10)-triene-3,17-diol (17beta)-, 17-(1,4-dihydro-1-methyl-3-pyridinecarboxylate)
  • estradiol 17-dihydrotrigonelline
  • estradiol chemical delivery system
CAS Number(s)
  • 103562-82-9
InChIKey KTMLJZFJHDUEAU-BZDYCCQFSA-N
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