(3S,3Ar,4S,6S,6Ar,7S,8S,9Bs)-6-Acetoxy-3,3A-Dihydroxy-3,6,9-Trimethyl-8-{[(2Z)-2-Methyl-2-Butenoyl]Oxy}-7-(Octanoyloxy)-2-Oxo-2,3,3A,4,5,6,6A,7,8,9B-Decahydroazuleno[4,5-B]Furan-4-Yl 12-({[(2-Methyl-2-Propanyl)Oxy]Carbonyl}Amino)Dodecanoate

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Formula C47H75NO14
IUPAC Name [(3s,3ar,4s,6s,6ar,7s,8s,9bs)-6-acetoxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] 12-(tert-butoxycarbonylamino)dodecanoate
Molecular Mass 878.097 g·mol−1
Heat of Formation -3103.5 ± 16.7 kJ·mol−1
Dipole Moment 5.78 ± 1.08 D
Volume 1109.17 Å 3
Surface Area 636.98 Å 2
HOMO Energy -9.26 ± 0.55 eV
LUMO Energy 2.93 ± eV
Point Group Symmetry C1
Synonyms
  • 12-(tert-butoxycarbonylamino)lauric acid [(3s,3ar,4s,6s,6ar,7s,8s,9bs)-6-acetoxy-7-caprylyloxy-3,3a-dihydroxy-2-keto-3,6,9-trimethyl-8-[(z)-2-methylbut-2-enoyl]oxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] ester
  • 12-[(tert-butoxy-oxomethyl)amino]dodecanoic acid [(3s,3ar,4s,6s,6ar,7s,8s,9bs)-6-acetoxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(z)-2-methyl-1-oxobut-2-enoxy]-2-oxo-7-(1-oxooctoxy)-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] ester
  • [(3s,3ar,4s,6s,6ar,7s,8s,9bs)-6-acetoxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] 12-(tert-butoxycarbonylamino)dodecanoate
  • [(3s,3ar,4s,6s,6ar,7s,8s,9bs)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] 12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate
InChIKey IBTNJSDBPZIGKM-GGGDSPQJSA-N
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