(3β,17β)-3-Hydroxyandrost-5-Ene-17-Carboxylic Acid

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Formula C20H30O3
IUPAC Name (3s,8s,9s,10r,13s,14s,17s)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-17-carboxylic acid
Molecular Mass 318.450 g·mol−1
Heat of Formation -722.2 ± 16.7 kJ·mol−1
Dipole Moment 2.36 ± 1.08 D
Volume 403.0 Å 3
Surface Area 322.94 Å 2
HOMO Energy -9.38 ± 0.55 eV
LUMO Energy 0.97 ± eV
Point Group Symmetry C1
Synonyms
  • (3s,8s,9s,10r,13s,14s,17s)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-17-carboxylic acid
  • 3-hydroxy-5-androstene-17-carboxylic acid
  • androst-5-ene-17-carboxylic acid, 3-hydroxy-, (3beta,17beta)- (9ci)
  • bb_nc-0059
  • etiocholenic acid
InChIKey MGMOLZNAUACBCR-WQBJWTDHSA-N
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