17-Oxoestra-1,3,5(10)-Trien-3-Yl 2-Iodobenzoate

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Properties Simple | Detailed

Formula C25H25IO3
IUPAC Name [(8r,9s,13s,14s)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-yl] 2-iodobenzoate
Molecular Mass 500.369 g·mol−1
Heat of Formation -321.0 ± 16.7 kJ·mol−1
Dipole Moment 4.11 ± 1.08 D
Volume 496.7 Å 3
Surface Area 412.16 Å 2
HOMO Energy -9.00 ± 0.55 eV
LUMO Energy -0.74 ± eV
Point Group Symmetry C1
Synonyms
  • 2-iodobenzoic acid [(8r,9s,13s,14s)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-yl] ester
  • 2-iodobenzoic acid [(8r,9s,13s,14s)-17-keto-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-yl] ester
  • 3-(2-iodobenzoyl)estrone
  • [(8r,9s,13s,14s)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-yl] 2-iodobenzoate
  • estra-1,3,5(10)-triene-17-one, 3-((2-iodobenzoyl)oxy)-
CAS Number(s)
  • 91999-14-3
InChIKey MGUISTZCIADYNH-KNPBPUNLSA-N
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