6-Chloro-3-[(6-Deoxy-α-L-Mannopyranosyl)Oxy]-20-Oxopregna-4,6-Dien-17-Yl Acetate

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Properties Simple | Detailed

Formula C29H41ClO8
IUPAC Name [(3s,8r,9s,10r,13s,14s,17r)-17-acetyl-6-chloro-10,13-dimethyl-3-[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
Molecular Mass 553.084 g·mol−1
Heat of Formation -1622.5 ± 16.7 kJ·mol−1
Dipole Moment 5.03 ± 1.08 D
Volume 650.64 Å 3
Surface Area 497.91 Å 2
HOMO Energy -9.36 ± 0.55 eV
LUMO Energy 2.66 ± eV
Point Group Symmetry C1
Synonyms
  • [(3s,8r,9s,10r,13s,14s,17r)-17-acetyl-6-chloro-10,13-dimethyl-3-[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-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)-17-acetyl-6-chloro-10,13-dimethyl-3-[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-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,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-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,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-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,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] ester
InChIKey IUZNXPZMINDWNG-XXRWAUERSA-N
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