3,11,17-Trioxoandrostane-5α-Carbonitrile

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Formula C20H25NO3
IUPAC Name (5r,8s,9s,10r,13s,14s)-10,13-dimethyl-3,11,17-trioxo-2,4,6,7,8,9,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthrene-5-carbonitrile
Molecular Mass 327.417 g·mol−1
Heat of Formation -515.3 ± 16.7 kJ·mol−1
Dipole Moment 6.34 ± 1.08 D
Volume 401.74 Å 3
Surface Area 311.76 Å 2
HOMO Energy -10.00 ± 0.55 eV
LUMO Energy 0.42 ± eV
Point Group Symmetry C1
Synonyms
  • (5r,8s,9s,10r,13s,14s)-10,13-dimethyl-3,11,17-trioxo-2,4,6,7,8,9,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthrene-5-carbonitrile
  • (5r,8s,9s,10r,13s,14s)-3,11,17-triketo-10,13-dimethyl-2,4,6,7,8,9,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthrene-5-carbonitrile
  • 3,11,17-trioxoandrostane-5-carbonitrile
  • trioxoandrost-5cn
CAS Number(s)
  • 144940-53-4
InChIKey KTCCSAJITZHMGX-DTVKZUOLSA-N
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