12-Deacetoxyscalarin 19-Acetate

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Formula C27H40O4
IUPAC Name [(1r,5as,5br,7as,11as,11br,13as,13br)-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1h-phenanthro[1,2-g]isobenzofuran-1-yl] acetate
Molecular Mass 428.604 g·mol−1
Heat of Formation -905.6 ± 16.7 kJ·mol−1
Dipole Moment 6.34 ± 1.08 D
Volume 533.33 Å 3
Surface Area 407.72 Å 2
HOMO Energy -10.07 ± 0.55 eV
LUMO Energy -0.15 ± eV
Point Group Symmetry C1
Synonyms
  • chryseno[1,2-c]furan-3(1h)-one, 1-(acetyloxy)-5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydro-5b,8,8,11a,13a-pentamethyl-, (1r,5as,5br,7as,11as,11br,13as,13br)-
InChIKey FWKSHXYKUMEBJI-YCHJHXPOSA-N
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