(3β,5Alpha,16β)-16-Bromo-3,17-Dihydroxypregnane-11,20-Dione

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Properties Simple | Detailed

Formula C21H31BrO4
IUPAC Name (3s,5s,8s,9s,10s,13s,14s,16s,17r)-17-acetyl-16-bromo-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1h-cyclopenta[a]phenanthren-11-one
Molecular Mass 427.372 g·mol−1
Heat of Formation -891.6 ± 16.7 kJ·mol−1
Dipole Moment 6.52 ± 1.08 D
Volume 458.3 Å 3
Surface Area 351.88 Å 2
HOMO Energy -9.84 ± 0.55 eV
LUMO Energy 0.10 ± eV
Point Group Symmetry C1
Synonyms
  • (3s,5s,8s,9s,10s,13s,14s,16s,17r)-16-bromo-17-ethanoyl-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1h-cyclopenta[a]phenanthren-11-one
  • (3s,5s,8s,9s,10s,13s,14s,16s,17r)-17-acetyl-16-bromo-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1h-cyclopenta[a]phenanthren-11-one
  • 16-beta-bromo-3-beta,17-alpha-dihydroxy-5-alpha-pregnane-11,20-dione
  • 16beta-bromo-3beta,17alpha-dihydroxy-5alpha-pregnane-11,20-dione
  • 5-alpha-pregnane-11,20-dione, 16-beta-bromo-3-beta,17-alpha-dihydroxy-
CAS Number(s)
  • 1780-98-9
InChIKey JROPAJOQOJBRHP-HTMMRMGMSA-N
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Elements H C O Br