(2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(1S,3R,7R,8S,9S,10R,12R,14E,16S)-7-Acetoxy-8-Methoxy-3,12-Dimethyl-5,13-Dioxo-10-(2-Oxoethyl)-4,17-Dioxabicyclo[14.1.0]Heptadec-14-En-9-Yl]Oxy}-4-(Dimethylamino)-5-Hydroxy-2-Methyltetrahydro-2H-Pyran-3-Yl]Oxy}-4-Hydroxy-2,4-Dimethyltetrahydro-2H-Pyran-3-Yl 3-Methylbutanoate

Molecule SVG Image

Properties Simple | Detailed

Formula C42H67NO16
IUPAC Name [(2s,3s,4r,6s)-6-[(2r,3s,4r,5r,6s)-6-[[(1s,3r,7r,8s,9s,10r,12r,14e,16s)-7-acetoxy-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyl-tetrahydropyran-3-yl]oxy-4-hydroxy-2,4-dimethyl-tetrahydropyran-3-yl] 3-methylbutanoate
Molecular Mass 841.978 g·mol−1
Heat of Formation -2961.4 ± 16.7 kJ·mol−1
Dipole Moment 7.40 ± 1.08 D
Volume 1029.16 Å 3
Surface Area 722.96 Å 2
HOMO Energy -8.63 ± 0.55 eV
LUMO Energy -0.24 ± eV
Point Group Symmetry C1
Synonyms
  • 3-methylbutanoic acid [(2s,3s,4r,6s)-6-[[(2r,3s,4r,5r,6s)-6-[[(1s,3r,7r,8s,9s,10r,12r,14e,16s)-7-acetoxy-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-dimethylamino-5-hydroxy-2-methyl-3-tetrahydropyranyl]oxy]-4-hydroxy-2,4-dimethyl-3-tetrahydropyranyl] ester
  • 3-methylbutyric acid [(2s,3s,4r,6s)-6-[(2r,3s,4r,5r,6s)-6-[[(1s,3r,7r,8s,9s,10r,12r,14e,16s)-7-acetoxy-5,13-diketo-10-(2-ketoethyl)-8-methoxy-3,12-dimethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-dimethylamino-5-hydroxy-2-methyl-tetrahydropyran-3-yl]oxy-4-hydroxy-2,4-dimethyl-tetrahydropyran-3-yl] ester
  • [(2s,3s,4r,6s)-6-[(2r,3s,4r,5r,6s)-6-[[(1s,3r,7r,8s,9s,10r,12r,14e,16s)-7-acetoxy-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-dimethylamino-5-hydroxy-2-methyl-tetrahydropyran-3-yl]oxy-4-hydroxy-2,4-dimethyl-tetrahydropyran-3-yl] 3-methylbutanoate
  • [(2s,3s,4r,6s)-6-[(2r,3s,4r,5r,6s)-6-[[(1s,3r,7r,8s,9s,10r,12r,14e,16s)-7-acetyloxy-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-dimethylamino-5-hydroxy-2-methyl-oxan-3-yl]oxy-4-hydroxy-2,4-dimethyl-oxan-3-yl] 3-methylbutanoate
  • [(2s,3s,4r,6s)-6-[(2r,3s,4r,5r,6s)-6-[[(1s,3r,7r,8s,9s,10r,12r,14e,16s)-7-acetyloxy-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-dimethylamino-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
InChIKey FQVHOULQCKDUCY-OGHXVOSASA-N
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