(3β)-6-Chloro-3-(β-D-Glucopyranosyloxy)-20-Oxopregna-4,6-Dien-17-Yl Acetate

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Properties Simple | Detailed

Formula C29H41ClO9
IUPAC Name [(3s,8r,9s,10r,13s,14s,17r)-17-acetyl-6-chloro-10,13-dimethyl-3-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
Molecular Mass 569.083 g·mol−1
Heat of Formation -1757.6 ± 16.7 kJ·mol−1
Dipole Moment 3.32 ± 1.08 D
Volume 663.96 Å 3
Surface Area 514.25 Å 2
HOMO Energy -9.40 ± 0.55 eV
LUMO Energy 2.62 ± eV
Point Group Symmetry C1
Synonyms
  • 3-gcma
  • 3-o-glucosylchlormadinol acetate
  • [(3s,8r,9s,10r,13s,14s,17r)-17-acetyl-6-chloro-10,13-dimethyl-3-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
  • [(3s,8r,9s,10r,13s,14s,17r)-17-acetyl-6-chloro-10,13-dimethyl-3-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
  • [(3s,8r,9s,10r,13s,14s,17r)-6-chloro-17-ethanoyl-10,13-dimethyl-3-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] ethanoate
  • acetic acid [(3s,8r,9s,10r,13s,14s,17r)-17-acetyl-6-chloro-10,13-dimethyl-3-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] ester
  • acetic acid [(3s,8r,9s,10r,13s,14s,17r)-17-acetyl-6-chloro-10,13-dimethyl-3-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] ester
CAS Number(s)
  • 113547-99-2
InChIKey FYXRJCKQDXHCLY-NGBQXFLDSA-N
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