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

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Properties Simple | Detailed

Formula C24H32O9
IUPAC Name (2s,3s,4s,5r,6r)-6-[[(8r,9s,13s,14s,16r,17r)-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
Molecular Mass 464.505 g·mol−1
Heat of Formation -1675.8 ± 16.7 kJ·mol−1
Dipole Moment 2.50 ± 1.08 D
Volume 532.99 Å 3
Surface Area 423.41 Å 2
HOMO Energy -8.83 ± 0.55 eV
LUMO Energy 3.20 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6r)-6-[[(8r,9s,13s,14s,16r,17r)-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxy-2-tetrahydropyrancarboxylic acid
  • (2s,3s,4s,5r,6r)-6-[[(8r,9s,13s,14s,16r,17r)-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxy-oxane-2-carboxylic acid
  • (2s,3s,4s,5r,6r)-6-[[(8r,9s,13s,14s,16r,17r)-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6r)-6-[[(8r,9s,13s,14s,16r,17r)-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
  • 1,3,5[10]-estratriene-3,16alpha,17beta-trihydroxy 17-glucuronide
InChIKey CZGFLAQOJPXVRV-FLVROIOLSA-N
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