3,4-Dihydroxyestra-1,3,5(10),7-Tetraen-17-One

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Properties Simple | Detailed

Formula C18H20O3
IUPAC Name (9s,13s,14s)-3,4-dihydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6h-cyclopenta[a]phenanthren-17-one
Molecular Mass 284.350 g·mol−1
Heat of Formation -458.8 ± 16.7 kJ·mol−1
Dipole Moment 3.32 ± 1.08 D
Volume 338.72 Å 3
Surface Area 287.13 Å 2
HOMO Energy -8.79 ± 0.55 eV
LUMO Energy 0.01 ± eV
Point Group Symmetry C1
Synonyms
  • (9s,13s,14s)-3,4-dihydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6h-cyclopenta[a]phenanthren-17-one
  • 4-hydroxyequilin
  • estra-1,3,5(10),7-tetraen-17-one, 3,4-dihydroxy-
CAS Number(s)
  • 81608-62-0
InChIKey LCKBCCZEGNYLDE-VZSAFFHGSA-N
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