(16α,17Beta)-16,17-Dihydroxyestra-1(10),2,4-Trien-3-Yl Beta-D-Glucopyranosiduronic Acid

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Properties Simple | Detailed

Formula C24H32O9
IUPAC Name (2s,3r,4s,5r,6s)-6-[[(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]-3,4,5-trioxido-tetrahydropyran-2-ide-2-carboxylate
Molecular Mass 464.505 g·mol−1
Heat of Formation -1645.3 ± 16.7 kJ·mol−1
Dipole Moment 1.81 ± 1.08 D
Volume 534.59 Å 3
Surface Area 437.16 Å 2
HOMO Energy -9.05 ± 0.55 eV
LUMO Energy 3.21 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6s)-6-[[(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]-3,4,5-trihydroxy-2-tetrahydropyrancarboxylic acid
  • (2s,3s,4s,5r,6s)-6-[[(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]-3,4,5-trihydroxy-oxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-[[(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]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-[[(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]-3,4,5-trihydroxyoxane-2-carboxylic acid
  • 16alpha,17beta-estriol 3-(beta-d-glucuronide)
  • estra-1,3,5(10)-triene-3,16alpha,17beta-triol 3-d-glucuronide
  • estriol 3-(b-d-glucuronide)
  • lmst05010017
InChIKey UZKIAJMSMKLBQE-JRSYHJKYSA-N
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