(1α,3α,6α,9α,10α,13α,14α,15α,16Beta)-8-Acetoxy-20-Ethyl-3,13,15-Trihydroxy-1,6,16-Trimethoxy-4-(Methoxymethyl)Aconitan-14-Yl Benzoate

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Properties Simple | Detailed

Formula C22H35NO11
IUPAC Name (1alpha,3alpha,6alpha,9alpha,10alpha,13alpha,14alpha,15alpha,16beta)-8-acetoxy-20-ethyl-3,13,15-trihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate
Molecular Mass 489.513 g·mol−1
Heat of Formation -1534.2 ± 16.7 kJ·mol−1
Dipole Moment 5.22 ± 1.08 D
Volume 737.07 Å 3
Surface Area 517.99 Å 2
HOMO Energy -8.04 ± 0.55 eV
LUMO Energy 2.64 ± eV
Point Group Symmetry C1
Synonyms
  • (1alpha,3alpha,5xi,6alpha,9xi,10xi,14alpha,15alpha,16beta)-8-(acetyloxy)-20-ethyl-3,13,15-trihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate
  • aconitane-3,8,13,14,15-pentol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-benzoate, (1alpha,3alpha,5xi,6alpha,9xi,10xi,14alpha,15alpha,16beta)-
InChIKey XFSBVAOIAHNAPC-LJEONOCOSA-N
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