(17β)-1-(~77~Br)Bromoestra-1,3,5(10)-Triene-3,17-Diol

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Properties Simple | Detailed

Formula C18H23BrO2
IUPAC Name (8s,9s,13s,14s,17s)-1-bromo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
Molecular Mass 351.278 g·mol−1
Heat of Formation -381.4 ± 16.7 kJ·mol−1
Dipole Moment 1.86 ± 1.08 D
Volume 371.87 Å 3
Surface Area 306.86 Å 2
HOMO Energy -9.04 ± 0.55 eV
LUMO Energy 2.81 ± eV
Point Group Symmetry C1
Synonyms
  • 1-bromoestradiol
CAS Number(s)
  • 97794-69-9
InChIKey RFIKGEXHGJJIHW-BWFAEJMXSA-N
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Elements H C O Br