Taxumairol V

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Properties Simple | Detailed

Formula C28H42O12
IUPAC Name [(2s,4r,5r,5as,6s,8s,9r,9ar,10s,10as)-6,8-diacetyloxy-9-(acetyloxymethyl)-2,4,10-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[g]azulen-5-yl] acetate
Molecular Mass 570.626 g·mol−1
Heat of Formation -2470.6 ± 16.7 kJ·mol−1
Dipole Moment 3.19 ± 1.08 D
Volume 673.39 Å 3
Surface Area 467.28 Å 2
HOMO Energy -9.51 ± 0.55 eV
LUMO Energy 0.42 ± eV
Point Group Symmetry C1
Synonyms
  • [(2s,4r,5r,5as,6s,8s,9r,9ar,10s,10as)-6,8-diacetoxy-9-(acetoxymethyl)-2,4,10-trihydroxy-10a-(1-hydroxy-1-methyl-ethyl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[g]azulen-5-yl] acetate
  • [(2s,4r,5r,5as,6s,8s,9r,9ar,10s,10as)-6,8-diacetyloxy-9-(acetyloxymethyl)-2,4,10-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[g]azulen-5-yl] ethanoate
  • acetic acid [(2s,4r,5r,5as,6s,8s,9r,9ar,10s,10as)-6,8-diacetoxy-9-(acetoxymethyl)-2,4,10-trihydroxy-10a-(1-hydroxy-1-methyl-ethyl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[g]azulen-5-yl] ester
  • acetic acid [(2s,4r,5r,5as,6s,8s,9r,9ar,10s,10as)-6,8-diacetoxy-9-(acetoxymethyl)-2,4,10-trihydroxy-10a-(1-hydroxy-1-methylethyl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[g]azulen-5-yl] ester
InChIKey TXBJKSOTSLHNLL-ZOAIKBMOSA-N
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