(17β)-17-(Diisopropylcarbamoyl)Estra-1,3,5(10)-Triene-3-Carboxylic Acid

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Properties Simple | Detailed

Formula C26H37NO3
IUPAC Name (8s,9s,13s,14s,17s)-17-(diisopropylcarbamoyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
Molecular Mass 411.577 g·mol−1
Heat of Formation -715.5 ± 16.7 kJ·mol−1
Dipole Moment 4.89 ± 1.08 D
Volume 529.78 Å 3
Surface Area 415.92 Å 2
HOMO Energy -9.17 ± 0.55 eV
LUMO Energy -0.53 ± eV
Point Group Symmetry C1
Synonyms
  • (8s,9s,13s,14s,17s)-17-(diisopropylcarbamoyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
  • (8s,9s,13s,14s,17s)-17-[(diisopropylamino)-oxomethyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
  • (8s,9s,13s,14s,17s)-17-[di(propan-2-yl)carbamoyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
  • 17-(n,n-diisopropylcarboxamide)estra-1,3,5(10)-triene-3-carboxylic acid
  • 17-dcetca
CAS Number(s)
  • 124650-99-3
InChIKey VXKTZBKORWNMBL-OPMJLWCUSA-N
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