(3β,5β,11Alpha)-3-[(3-O-Acetyl-4,6-Dideoxy-β-D-Arabino-Hexopyranosyl)Oxy]-5,11,14-Trihydroxy-12,19-Dioxobufa-20,22-Dienolide

Molecule SVG Image

Properties Simple | Detailed

Formula C32H42O12
IUPAC Name [(2s,3s,4r,6r)-2-[[(3s,5s,8r,9s,10s,11s,13r,14s,17r)-10-formyl-5,11,14-trihydroxy-13-methyl-12-oxo-17-(6-oxopyran-3-yl)-1,2,3,4,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-6-methyl-tetrahydropyran-4-yl] acetate
Molecular Mass 618.669 g·mol−1
Heat of Formation -2217.0 ± 16.7 kJ·mol−1
Dipole Moment 8.78 ± 1.08 D
Volume 695.54 Å 3
Surface Area 515.96 Å 2
HOMO Energy -9.27 ± 0.55 eV
LUMO Energy 2.46 ± eV
Point Group Symmetry C1
Synonyms
  • [(2s,3s,4r,6r)-2-[[(3s,5s,8r,9s,10s,11s,13r,14s,17r)-10-formyl-5,11,14-trihydroxy-13-methyl-12-oxo-17-(6-oxopyran-3-yl)-1,2,3,4,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-6-methyl-tetrahydropyran-4-yl] acetate
  • [(2s,3s,4r,6r)-2-[[(3s,5s,8r,9s,10s,11s,13r,14s,17r)-10-formyl-5,11,14-trihydroxy-13-methyl-12-oxo-17-(6-oxopyran-3-yl)-1,2,3,4,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-6-methyloxan-4-yl] acetate
  • [(2s,3s,4r,6r)-3-hydroxy-6-methyl-2-[[(3s,5s,8r,9s,10s,11s,13r,14s,17r)-5,11,14-trihydroxy-10-methanoyl-13-methyl-12-oxo-17-(6-oxopyran-3-yl)-1,2,3,4,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl] ethanoate
  • acetic acid [(2s,3s,4r,6r)-2-[[(3s,5s,8r,9s,10s,11s,13r,14s,17r)-10-formyl-5,11,14-trihydroxy-12-keto-17-(6-ketopyran-3-yl)-13-methyl-1,2,3,4,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-6-methyl-tetrahydropyran-4-yl] ester
  • acetic acid [(2s,3s,4r,6r)-2-[[(3s,5s,8r,9s,10s,11s,13r,14s,17r)-10-formyl-5,11,14-trihydroxy-13-methyl-12-oxo-17-(6-oxo-3-pyranyl)-1,2,3,4,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-6-methyl-4-tetrahydropyranyl] ester
  • bryotoxin a
CAS Number(s)
  • 101329-50-4
InChIKey KWKQJZASURFCDP-ZPARAVGQSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O