{[(16α,17Beta)-16,17-Dihydroxyestra-1,3,5(10)-Trien-3-Yl]Oxy}Acetic Acid

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Formula C20H26O5
IUPAC Name 2-[[(8r,9s,13s,14s,16r,17r)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid
Molecular Mass 346.417 g·mol−1
Heat of Formation -928.7 ± 16.7 kJ·mol−1
Dipole Moment 3.01 ± 1.08 D
Volume 415.2 Å 3
Surface Area 351.26 Å 2
HOMO Energy -8.93 ± 0.55 eV
LUMO Energy 0.06 ± eV
Point Group Symmetry C1
Synonyms
  • 1,3,5-(10)-estratriene-3,16alpha,17beta-triol 3-carboxymethyl ether
  • 2-[[(8r,9s,13s,14s,16r,17r)-16,17-dihydroxy-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,16r,17r)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethanoic acid
  • estriol 3-carboxymethyl ether
InChIKey SZBWYTRVLQFZGU-UQZPWQSVSA-N
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