{[(17β)-17-Hydroxyestra-1,3,5(10)-Trien-3-Yl]Oxy}Acetic Acid

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Properties Simple | Detailed

Formula C20H26O4
IUPAC Name 2-[[(8r,9s,13s,14s,17s)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid
Molecular Mass 330.418 g·mol−1
Heat of Formation -750.9 ± 16.7 kJ·mol−1
Dipole Moment 3.58 ± 1.08 D
Volume 402.18 Å 3
Surface Area 338.75 Å 2
HOMO Energy -8.78 ± 0.55 eV
LUMO Energy 3.23 ± eV
Point Group Symmetry C1
Synonyms
  • ((17beta-hydroxyestra-1,3,5(10)-trien-3-yl)oxy)acetic acid
  • 2-[[(8r,9s,13s,14s,17s)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid
  • 2-[[(8r,9s,13s,14s,17s)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethanoic acid
  • acetic acid, (((17beta)-17-hydroxyestra-1,3,5(10)-trien-3-yl)oxy)-
  • edcme
  • estradiol-3-o-carboxymethyl ether
CAS Number(s)
  • 41164-36-7
InChIKey DFDLVUUNTZHQBI-JGLNRKDHSA-N
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