Celgosivir

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Formula C12H21NO5
IUPAC Name [(1s,4r,6s,7s,8r,8ar)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] butanoate
Molecular Mass 259.299 g·mol−1
Heat of Formation -1004.5 ± 16.7 kJ·mol−1
Dipole Moment 6.36 ± 1.08 D
Volume 307.27 Å 3
Surface Area 279.15 Å 2
HOMO Energy -9.36 ± 0.55 eV
LUMO Energy 3.59 ± eV
Point Group Symmetry C1
Synonyms
  • 141117-12-6 (hydrochloride)
  • 6-o-butanoylcastanospermine
  • [(1s,6s,7s,8r,8ar)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] butanoate
  • b-cast
  • bucast
  • butanoic acid [(1s,6s,7s,8r,8ar)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] ester
  • butanoic acid, (1s,6s,7s,8r,8ar)-octahydro-1,7,8-trihydroxy-6-indolizinyl ester
  • butanoic acid, octahydro-1,7,8-trihydroxy-6-indolizinyl ester, (1s-(1alph, 6beta
  • butanoic acid, octahydro-1,7,8-trihydroxy-6-indolizinyl ester, (1s-(1alpha,6beta,7alpha,8beta,8abeta))-
  • butyric acid [(1s,6s,7s,8r,8ar)-1,7,8-trihydroxyindolizidin-6-yl] ester
  • mbi-3253
  • mdl 28,574
  • mdl 28,574a
  • mdl 28574
  • mdl-28574
  • mx-3253
  • vir-222
CAS Number(s)
  • 121104-96-9
InChIKey HTJGLYIJVSDQAE-VWNXEWBOSA-N
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