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

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Properties Simple | Detailed

Formula C30H33NO4S
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] 5-(dimethylamino)naphthalene-1-sulfonate
Molecular Mass 503.652 g·mol−1
Heat of Formation -493.7 ± 16.7 kJ·mol−1
Dipole Moment 7.98 ± 1.08 D
Volume 591.23 Å 3
Surface Area 485.83 Å 2
HOMO Energy -8.88 ± 0.55 eV
LUMO Energy -1.06 ± eV
Point Group Symmetry C1
Synonyms
  • 3-dansylestrone
  • 5-dimethylamino-1-naphthalenesulfonic 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
  • 5-dimethylaminonaphthalene-1-sulfonic 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
  • [(8r,9s,13s,14s)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-yl] 5-dimethylaminonaphthalene-1-sulfonate
  • estra-1,3,5(10)-trien-17-one, 3-(((5-(dimethylamino)-1-naphthalenyl)sulfonyl)oxy)-
  • estrone-3-dansyl
CAS Number(s)
  • 30804-69-4
InChIKey FUQSZFCTVMQWSY-KCUJWJGTSA-N
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