Armatinol B

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Formula C30H50O5
IUPAC Name [(3s,5r,6r,8s,9s,10r,13r,14s,17r)-17-[(1r)-1,5-dimethyl-4-methylene-hexyl]-3,5,6-trihydroxy-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
Molecular Mass 490.715 g·mol−1
Heat of Formation -1255.4 ± 16.7 kJ·mol−1
Dipole Moment 3.03 ± 1.08 D
Volume 641.79 Å 3
Surface Area 478.82 Å 2
HOMO Energy -9.66 ± 0.55 eV
LUMO Energy 3.99 ± eV
Point Group Symmetry C1
Synonyms
  • [(3s,5r,6r,8s,9s,10r,13r,14s,17r)-17-[(1r)-1,5-dimethyl-4-methylene-hexyl]-3,5,6-trihydroxy-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
  • [(3s,5r,6r,8s,9s,10r,13r,14s,17r)-3,5,6-trihydroxy-13-methyl-17-[(2r)-6-methyl-5-methylidene-heptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl ethanoate
  • [(3s,5r,6r,8s,9s,10r,13r,14s,17r)-3,5,6-trihydroxy-13-methyl-17-[(2r)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
  • acetic acid [(3s,5r,6r,8s,9s,10r,13r,14s,17r)-17-[(1r)-1,5-dimethyl-4-methylenehexyl]-3,5,6-trihydroxy-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl ester
  • acetic acid [(3s,5r,6r,8s,9s,10r,13r,14s,17r)-3,5,6-trihydroxy-17-[(1r)-4-isopropyl-1-methyl-pent-4-enyl]-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl ester
InChIKey LAVASOSSYAPADQ-WVMCKFTRSA-N
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