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

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Properties Simple | Detailed

Formula C25H28O9
IUPAC Name [(8r,9s,13s,14s)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-2-yl]oxymethyl 2,3-dioxopropanoate; oxaldehyde
Molecular Mass 472.484 g·mol−1
Heat of Formation -1569.1 ± 16.7 kJ·mol−1
Dipole Moment 1.62 ± 1.08 D
Volume 550.53 Å 3
Surface Area 449.27 Å 2
HOMO Energy -8.56 ± 0.55 eV
LUMO Energy 0.06 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[[(8r,9s,13s,14s)-17-keto-2-methoxy-13-methyl-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)-2-methoxy-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)-2-methoxy-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)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-yl]oxy]tetrahydropyran-2-carboxylic acid
  • 2-methoxy,3-hydroxy-estra-1,3,5(10)-trien-17-one 3-d-glucuronide
  • 2-methoxy-17-oxoestra-1(10),2,4-trien-3-yl beta-d-glucopyranosiduronic acid
  • 2-methoxyestrone 3-glucosiduronic acid
  • 2-methoxyestrone 3-glucuronide
  • 2-methoxyestrone 3-glucuronoside
  • 2-methoxyestrone-3-glucuronide
  • lmst05010010
CAS Number(s)
  • 25577-70-2
InChIKey NZTHZDNDYACBSX-FJNWEKAQSA-N
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