(17β)-3,17-Dihydroxyestra-1,3,5(10),9(11)-Tetraen-12-One

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Properties Simple | Detailed

Formula C18H20O3
IUPAC Name (8s,13s,14s,17s)-3,17-dihydroxy-13-methyl-7,8,14,15,16,17-hexahydro-6h-cyclopenta[a]phenanthren-12-one
Molecular Mass 284.350 g·mol−1
Heat of Formation -466.4 ± 16.7 kJ·mol−1
Dipole Moment 4.42 ± 1.08 D
Volume 341.94 Å 3
Surface Area 289.3 Å 2
HOMO Energy -9.10 ± 0.55 eV
LUMO Energy -0.78 ± eV
Point Group Symmetry C1
Synonyms
  • (8s,13s,14s,17s)-3,17-dihydroxy-13-methyl-7,8,14,15,16,17-hexahydro-6h-cyclopenta[a]phenanthren-12-one
  • 12-oxo-9(11)-dehydroestradiol
  • 12-oxo-e2
  • estra-1,3,5(10),9(11)-tetraen-12-one, 3,17-dihydroxy-, (17beta)-
CAS Number(s)
  • 16143-51-4
InChIKey UFZJCFGLLBQULK-VKZRIFJHSA-N
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