(1S,4R,5S,8R,9R,11R,12S,13R,14R,16R,18S)-5,11-Dihydroxy-9,16-Dimethyl-8-(2-Oxo-2H-Pyran-5-Yl)-15,17,20-Trioxahexacyclo[14.3.1.1~14,18~.0~1,13~.0~4,12~.0~5,9~]Henicosane-13-Carbaldehyde

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Formula C26H32O8
IUPAC Name (1s,4r,5s,8r,9r,11r,12s,13r,14r,16r,18s)-5,11-dihydroxy-9,16-dimethyl-8-(2-oxo-2h-pyran-5-yl)-15,17,20-trioxahexacyclo[14.3.1.1 14,18 .0 1,13 .0 4,12 .0 5,9 ]henicosane-13-carbaldehyde
Molecular Mass 472.527 g·mol−1
Heat of Formation -1445.3 ± 16.7 kJ·mol−1
Dipole Moment 5.37 ± 1.08 D
Volume 522.64 Å 3
Surface Area 391.47 Å 2
HOMO Energy -9.27 ± 0.55 eV
LUMO Energy 2.42 ± eV
Point Group Symmetry C1
Synonyms
  • bryotoxin c
  • bufa-20,22-dienolide, 1,3,5-(ethylidynetris(oxy))-11,14-dihydroxy-19-oxo-, (1beta(r),3beta,5beta,11alpha)-
CAS Number(s)
  • 105608-32-0
InChIKey BMRNQSAXDJQXEL-BGJAGFQLSA-N
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