(17β)-17-Hydroxyestra-1,3,5(10)-Trien-3-Yl 5-(Dimethylamino)-1-Naphthalenesulfonate

Molecule SVG Image

Properties Simple | Detailed

Formula C30H35NO4S
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] 5-(dimethylamino)naphthalene-1-sulfonate
Molecular Mass 505.668 g·mol−1
Heat of Formation -534.5 ± 16.7 kJ·mol−1
Dipole Moment 6.76 ± 1.08 D
Volume 597.01 Å 3
Surface Area 489.3 Å 2
HOMO Energy -8.80 ± 0.55 eV
LUMO Energy -1.01 ± eV
Point Group Symmetry C1
Synonyms
  • 3-dansylestradiol
  • 5-dimethylamino-1-naphthalenesulfonic 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
  • 5-dimethylaminonaphthalene-1-sulfonic 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
  • [(8r,9s,13s,14s,17s)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 5-dimethylaminonaphthalene-1-sulfonate
  • estra-1,3,5(10)-triene-3,17-diol (17beta)-, 3-(5-(dimethylamino)-1-naphthalenesulfonate)
  • estradiol-3-dansylate
CAS Number(s)
  • 30808-48-1
InChIKey HPCHMBPQUJEXLJ-XDLBVFQSSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H S C O N