(17β)-17-[(1E)-1-Cycloocten-1-Yloxy]Estra-1,3,5(10)-Trien-3-Yl Benzoate

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Properties Simple | Detailed

Formula C33H40O3
IUPAC Name [(8r,9s,13s,14s,17s)-17-[(1e)-cycloocten-1-yl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
Molecular Mass 484.669 g·mol−1
Heat of Formation -463.5 ± 16.7 kJ·mol−1
Dipole Moment 1.77 ± 1.08 D
Volume 613.48 Å 3
Surface Area 498.95 Å 2
HOMO Energy -8.65 ± 0.55 eV
LUMO Energy 2.34 ± eV
Point Group Symmetry C1
Synonyms
  • benzoic acid [(8r,9s,13s,14s,17s)-17-[[(1e)-1-cyclooctenyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] ester
  • ebco
  • estra-1,3,5(10)-trien-3-ol, 17-(1-cycloocten-1-yloxy)-, benzoate, (17beta)-
  • estradiol 3-benzoate 17-cyclooctenyl ether
CAS Number(s)
  • 28200-94-4
InChIKey DOFNLZKUGHVIMH-UQWKGHMASA-N
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