(3S,3As,5As,12Ar,12Bs)-8-Hydroxy-3A-Methyl-1,2,3,3A,4,5,5A,12,12A,12B-Decahydrobenzo[Fg]Cyclopenta[A]Anthracen-3-Yl Acetate

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Properties Simple | Detailed

Formula C23H26O3
IUPAC Name (3s,3as,5as,12ar,12bs)-8-hydroxy-3a-methyl-1,2,3,3a,4,5,5a,12,12a,12b-decahydrobenzo[fg]cyclopenta[a]anthracen-3-yl acetate
Molecular Mass 350.451 g·mol−1
Heat of Formation -528.7 ± 16.7 kJ·mol−1
Dipole Moment 2.18 ± 1.08 D
Volume 427.91 Å 3
Surface Area 355.96 Å 2
HOMO Energy -8.35 ± 0.55 eV
LUMO Energy -0.34 ± eV
Point Group Symmetry C1
Synonyms
  • benz(4,5,6)estra-1(10),2,4-triene-3,17-diol, 17-acetate, (17beta)-
  • benzo(d,e)estra-1,3,5(10)-triene-3,17beta-diol 17-acetate
  • betda
CAS Number(s)
  • 77732-98-0
InChIKey UQMWONXHWZFMFZ-RLFRMEMMSA-N
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