(17β)-17-[(2-Methyl-2-Propanyl)Carbamoyl]Estra-1,3,5(10)-Triene-3-Carboxylic Acid

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Properties Simple | Detailed

Formula C24H33NO3
IUPAC Name (8s,9s,13s,14s,17s)-17-(tert-butylcarbamoyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
Molecular Mass 383.524 g·mol−1
Heat of Formation -700.9 ± 16.7 kJ·mol−1
Dipole Moment 4.04 ± 1.08 D
Volume 487.6 Å 3
Surface Area 393.36 Å 2
HOMO Energy -9.62 ± 0.55 eV
LUMO Energy -0.56 ± eV
Point Group Symmetry C1
Synonyms
  • (8s,9s,13s,14s,17s)-17-(tert-butylcarbamoyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
  • (8s,9s,13s,14s,17s)-17-[(tert-butylamino)-oxomethyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
  • 17-(n-t-butylcarboxamide)estra-1,3,5(10)-triene-3-carboxylic acid
  • 17-bcetca
  • estra-1,3,5(10)-triene-3-carboxylic acid, 17-(((1,1-dimethylethyl)amino)carbonyl)-, (17beta)-
CAS Number(s)
  • 124651-01-0
InChIKey XDFFJSAVOUJVAR-OCWLBIEKSA-N
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