(16α)-2,16-Dihydroxy-3-Methoxyestra-1(10),2,4-Trien-17-One

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Properties Simple | Detailed

Formula C19H24O4
IUPAC Name (8r,9s,13s,14s,16r)-2,16-dihydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-one
Molecular Mass 316.391 g·mol−1
Heat of Formation -684.8 ± 16.7 kJ·mol−1
Dipole Moment 3.04 ± 1.08 D
Volume 382.74 Å 3
Surface Area 321.22 Å 2
HOMO Energy -8.83 ± 0.55 eV
LUMO Energy 0.00 ± eV
Point Group Symmetry C1
Synonyms
  • (8r,9s,13s,14s,16r)-2,16-dihydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-one
  • 2,16alpha-dihydroxyestrone 3-methyl ether
  • estra-1,3,5(10)-trien-17-one, 2,16-dihydroxy-3-methoxy-, (16alpha)-
CAS Number(s)
  • 42241-06-5
InChIKey XCRYYELNMFSGRB-KJJMCEAESA-N
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