16α-Cyano-3Beta-Cyclopentyloxypregn-5-En-20-One

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Properties Simple | Detailed

Formula C27H39NO2
IUPAC Name (3s,8s,9s,10r,13s,14s,16r,17s)-17-acetyl-3-(cyclopentoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-16-carbonitrile
Molecular Mass 409.604 g·mol−1
Heat of Formation -439.5 ± 16.7 kJ·mol−1
Dipole Moment 5.33 ± 1.08 D
Volume 540.07 Å 3
Surface Area 429.12 Å 2
HOMO Energy -9.35 ± 0.55 eV
LUMO Energy 0.62 ± eV
Point Group Symmetry C1
Synonyms
  • (3s,8s,9s,10r,13s,14s,16r,17s)-17-acetyl-3-(cyclopentoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-16-carbonitrile
  • (3s,8s,9s,10r,13s,14s,16r,17s)-17-acetyl-3-cyclopentyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-16-carbonitrile
  • (3s,8s,9s,10r,13s,14s,16r,17s)-3-cyclopentyloxy-17-ethanoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-16-carbonitrile
  • 16-cyano-3-hydroxypregn-5-en-20-one cyclopentyl ether
  • 16alpha-cyano-3beta-hydroxypregn-5-en-20-one cyclopentyl ether
CAS Number(s)
  • 53962-58-6
InChIKey QBQAHSSLFCOQBF-JMZNQADOSA-N
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