(17α,20E)-17-Hydroxy-21-Iodopregna-4,6,20-Trien-3-One

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Properties Simple | Detailed

Formula C21H27IO2
IUPAC Name (8r,9s,10r,13s,14s,17r)-17-hydroxy-17-[(e)-2-iodovinyl]-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1h-cyclopenta[a]phenanthren-3-one
Molecular Mass 438.342 g·mol−1
Heat of Formation -256.9 ± 16.7 kJ·mol−1
Dipole Moment 5.52 ± 1.08 D
Volume 441.75 Å 3
Surface Area 351.71 Å 2
HOMO Energy -9.01 ± 0.55 eV
LUMO Energy -0.57 ± eV
Point Group Symmetry C1
Synonyms
  • (8r,9s,10r,13s,14s,17r)-17-hydroxy-17-[(e)-2-iodoethenyl]-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1h-cyclopenta[a]phenanthren-3-one
  • (8r,9s,10r,13s,14s,17r)-17-hydroxy-17-[(e)-2-iodovinyl]-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1h-cyclopenta[a]phenanthren-3-one
  • 17-(2-iodoethenyl)androsta-4,6-dien-17-ol-3-one
  • 17-ie-adoo
  • 17alpha-(2-iodoethenyl)androsta-4,6-dien-17beta-ol-3-one
  • pregna-4,6,20-trien-3-one, 17-hydroxy-21-iodo-, (17alpha,20e)-
CAS Number(s)
  • 145624-22-2
InChIKey BTQDHLNPKIOWIW-TWQPTUMUSA-N
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