17-Oxoestra-1,3,5(10)-Trien-3-Yl β-D-Glucopyranosiduronic Acid

Molecule SVG Image

Properties Simple | Detailed

Formula C24H30O8
IUPAC Name (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[[(8r,9s,13s,14s)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-yl]oxy]tetrahydropyran-2-carboxylic acid
Molecular Mass 446.490 g·mol−1
Heat of Formation -1409.1 ± 16.7 kJ·mol−1
Dipole Moment 2.69 ± 1.08 D
Volume 514.06 Å 3
Surface Area 424.64 Å 2
HOMO Energy -8.98 ± 0.55 eV
LUMO Energy 0.14 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[[(8r,9s,13s,14s)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-yl]oxy]-2-tetrahydropyrancarboxylic acid
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[[(8r,9s,13s,14s)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[[(8r,9s,13s,14s)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-yl]oxy]tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[[(8r,9s,13s,14s)-17-keto-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-yl]oxy]tetrahydropyran-2-carboxylic acid
  • 3-hydroxy-estra-1,3,5(10)-trien-17-one 3-d-glucuronide
  • beta-d-glucopyranosiduronic acid, 17-oxoestra-1,3,5(10)-trien-3-yl
  • estrone 3-glucosiduronic acid
  • estrone 3-glucuronide
  • estrone beta-d-glucuronide
  • estrone glucuronide
  • estrone-3-glucosiduronate
  • estrone-3-glucuronide
  • lmst05010011
CAS Number(s)
  • 2479-90-5
  • 125926-19-4
  • 26610-40-2
  • 30137-08-7
InChIKey FJAZVHYPASAQKM-JBAURARKSA-N
QR Code Generate QR Code
Links PubChem Wikipedia ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O