(1S,3As,3Br,10Bs,12As)-12A-Methyl-2,3,3A,3B,4,5,10B,11,12,12A-Decahydro-1H-Cyclopenta[7,8]Phenanthro[2,3-D][1,3]Dioxol-1-Ol

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Formula C19H24O3
IUPAC Name (1s,3as,3br,10bs,12as)-12a-methyl-2,3,3a,3b,4,5,10b,11,12,12a-decahydro-1h-cyclopenta[7,8]phenanthro[2,3-d][1,3]dioxol-1-ol
Molecular Mass 300.392 g·mol−1
Heat of Formation -481.3 ± 16.7 kJ·mol−1
Dipole Moment 1.97 ± 1.08 D
Volume 365.21 Å 3
Surface Area 304.88 Å 2
HOMO Energy -8.52 ± 0.55 eV
LUMO Energy 0.14 ± eV
Point Group Symmetry C1
Synonyms
  • 2-hydroxyestradiol 2,3-methylene ether
  • estra-1,3,5(10)-trien-17-ol, 2,3-(methylenebis(oxy))-, (17beta)-
CAS Number(s)
  • 53586-37-1
InChIKey WPSQSCWYQNTKTA-SSTWWWIQSA-N
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