(2S,3S,4E)-2-[(3R,4Ar,6Ar,12S,12As,12Br)-12-Hydroxy-3-(2-Hydroxy-2-Propanyl)-6A,12B-Dimethyl-8,11-Dioxo-1,2,3,4A,5,6,6A,8,11,12,12A,12B-Dodecahydropyrano[3,2-A]Xanthen-9-Yl]-4-Methyl-4-Hexen-3-Yl Acetate

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Properties Simple | Detailed

Formula C30H42O8
IUPAC Name [(e,1s)-1-[(1s)-1-[(3r,4ar,6ar,12s,12as,12br)-12-hydroxy-3-(1-hydroxy-1-methyl-ethyl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]ethyl]-2-methyl-but-2-enyl] acetate
Molecular Mass 530.650 g·mol−1
Heat of Formation -1476.9 ± 16.7 kJ·mol−1
Dipole Moment 4.88 ± 1.08 D
Volume 656.84 Å 3
Surface Area 504.31 Å 2
HOMO Energy -9.44 ± 0.55 eV
LUMO Energy -1.62 ± eV
Point Group Symmetry C1
Synonyms
  • [(e,1s)-1-[(1s)-1-[(3r,4ar,6ar,12s,12as,12br)-12-hydroxy-3-(1-hydroxy-1-methyl-ethyl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydrochromeno[6,5-b]chromen-9-yl]ethyl]-2-methyl-but-2-enyl] acetate
  • [(e,2s,3s)-2-[(3r,4ar,6ar,12s,12as,12br)-12-hydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydrochromeno[6,5-b]chromen-9-yl]-4-methyl-hex-4-en-3-yl] ethanoate
  • [(e,2s,3s)-2-[(3r,4ar,6ar,12s,12as,12br)-12-hydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydrochromeno[6,5-b]chromen-9-yl]-4-methylhex-4-en-3-yl] acetate
  • acetic acid [(e,1s)-1-[(1s)-1-[(3r,4ar,6ar,12s,12as,12br)-12-hydroxy-3-(1-hydroxy-1-methylethyl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydrochromeno[6,5-b]chromen-9-yl]ethyl]-2-methylbut-2-enyl] ester
CAS Number(s)
  • 54854-92-1
InChIKey CGFWCZMBHASRBJ-CCZFOCGKSA-N
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