Orthosiphol A

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Properties Simple | Detailed

Formula C38H44O11
IUPAC Name [(2r,4r,4as,4bs,5r,6s,7s,8as,10r,10ar)-6,10-diacetoxy-5-benzoyloxy-7,10a-dihydroxy-2,4b,8,8-tetramethyl-1-oxo-2-vinyl-4,4a,5,6,7,8a,9,10-octahydro-3h-phenanthren-4-yl] benzoate
Molecular Mass 676.749 g·mol−1
Heat of Formation -1900.9 ± 16.7 kJ·mol−1
Dipole Moment 5.56 ± 1.08 D
Volume 808.1 Å 3
Surface Area 517.59 Å 2
HOMO Energy -9.76 ± 0.55 eV
LUMO Energy 2.38 ± eV
Point Group Symmetry C1
Synonyms
  • [(2s,3s,4r,4as,4bs,5r,7r,8ar,9r,10as)-3,9-diacetoxy-5-(benzoyloxy)-2,8a-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-7-vinyl-3,4,4b,5,6,9,10,10a-octahydro-2h-phenanthren-4-yl] benzoate
  • [(2s,3s,4r,4as,4bs,5r,7r,8ar,9r,10as)-3,9-diacetyloxy-5-(benzoyloxy)-7-ethenyl-2,8a-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-3,4,4b,5,6,9,10,10a-octahydro-2h-phenanthren-4-yl] benzoate
  • [(2s,3s,4r,4as,4bs,5r,7r,8ar,9r,10as)-3,9-diacetyloxy-7-ethenyl-2,8a-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-5-phenylcarbonyloxy-3,4,4b,5,6,9,10,10a-octahydro-2h-phenanthren-4-yl] benzoate
  • benzoic acid [(2s,3s,4r,4as,4bs,5r,7r,8ar,9r,10as)-3,9-diacetoxy-2,8a-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-5-(oxo-phenylmethoxy)-7-vinyl-3,4,4b,5,6,9,10,10a-octahydro-2h-phenanthren-4-yl] ester
  • benzoic acid [(2s,3s,4r,4as,4bs,5r,7r,8ar,9r,10as)-3,9-diacetoxy-5-(benzoyloxy)-2,8a-dihydroxy-8-keto-1,1,4a,7-tetramethyl-7-vinyl-3,4,4b,5,6,9,10,10a-octahydro-2h-phenanthren-4-yl] ester
InChIKey HIBFBUSEUDRQMX-OFUWLHILSA-N
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