(17B)-3-Hydroxyestra-1,3,5(10)-Trien-17-Yl B-D-Glucopyranosiduronic Acid

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Properties Simple | Detailed

Formula C24H32O8
IUPAC Name (2s,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[[(8r,9s,13s,14s,17s)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]tetrahydropyran-2-carboxylic acid
Molecular Mass 448.506 g·mol−1
Heat of Formation -1482.4 ± 16.7 kJ·mol−1
Dipole Moment 3.08 ± 1.08 D
Volume 523.86 Å 3
Surface Area 420.09 Å 2
HOMO Energy -8.78 ± 0.55 eV
LUMO Energy 0.26 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[[(8r,9s,13s,14s,17s)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-2-tetrahydropyrancarboxylic acid
  • (2s,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[[(8r,9s,13s,14s,17s)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid
  • (2s,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[[(8r,9s,13s,14s,17s)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]tetrahydropyran-2-carboxylic acid
  • 17beta-estradiol 17-glucosiduronic acid
  • 3-hydroxyestra-1,3,5(10)-trien-17beta-yl beta-d-glucopyranosiduronic acid
InChIKey MTKNDAQYHASLID-QXYWQCSFSA-N
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