4-(Phenylsulfanyl)Androsta-1,4-Diene-3,17-Dione

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Properties Simple | Detailed

Formula C25H28O2S
IUPAC Name (8r,9s,10r,13s,14s)-10,13-dimethyl-4-phenylsulfanyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthrene-3,17-dione
Molecular Mass 392.554 g·mol−1
Heat of Formation -208.6 ± 16.7 kJ·mol−1
Dipole Moment 5.15 ± 1.08 D
Volume 481.38 Å 3
Surface Area 376.83 Å 2
HOMO Energy -8.45 ± 0.55 eV
LUMO Energy 2.37 ± eV
Point Group Symmetry C1
Synonyms
  • (8r,9s,10r,13s,14s)-10,13-dimethyl-4-(phenylthio)-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthrene-3,17-dione
  • (8r,9s,10r,13s,14s)-10,13-dimethyl-4-(phenylthio)-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthrene-3,17-quinone
  • 4,6-ptadd
  • 4-phenylthio-1,4-androstadiene-3,17-dione
  • 4-thiophenyl-1,4-androstadiene-3,17-dione
  • 4-tp-1,4-add
CAS Number(s)
  • 164080-14-2
InChIKey MMYLCMINTKNPSR-BKCLIDBKSA-N
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