(11β,17β)-11,17-Dihydroxy-3-Oxoandrost-4-Ene-17-Carboxylic Acid

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Properties Simple | Detailed

Formula C20H28O5
IUPAC Name (8s,9s,10r,11s,13s,14s,17s)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthrene-17-carboxylic acid
Molecular Mass 348.433 g·mol−1
Heat of Formation -1016.7 ± 16.7 kJ·mol−1
Dipole Moment 6.80 ± 1.08 D
Volume 416.11 Å 3
Surface Area 323.63 Å 2
HOMO Energy -9.73 ± 0.55 eV
LUMO Energy 0.05 ± eV
Point Group Symmetry C1
Synonyms
  • (8s,9s,10r,11s,13s,14s,17s)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthrene-17-carboxylic acid
  • (8s,9s,10r,11s,13s,14s,17s)-11,17-dihydroxy-3-keto-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthrene-17-carboxylic acid
  • cortisol-17 acid
  • cortisol-17beta acid
CAS Number(s)
  • 100188-36-1
InChIKey XNZSRYSTBKQWGZ-VHTXEEJTSA-N
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