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

Molecule SVG Image

Properties Simple | Detailed

Formula C25H27IO3
IUPAC Name [(8r,9s,13s,14s,17s)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-iodobenzoate
Molecular Mass 502.385 g·mol−1
Heat of Formation -363.9 ± 16.7 kJ·mol−1
Dipole Moment 3.73 ± 1.08 D
Volume 499.82 Å 3
Surface Area 415.19 Å 2
HOMO Energy -8.93 ± 0.55 eV
LUMO Energy -0.69 ± eV
Point Group Symmetry C1
Synonyms
  • 2-iodobenzoic acid [(8r,9s,13s,14s,17s)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] ester
  • 3-(2-iodobenzoyl)estradiol
  • [(8r,9s,13s,14s,17s)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-iodobenzoate
  • estra-1,3,5(10)-triene-3,17-diol (17beta)-, 3-(2-iodobenzoate)
CAS Number(s)
  • 91999-13-2
InChIKey PDYZTYQFBVSZTJ-CWWQDXLCSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements I H C O