(1R,2S,4R,9β,16Alpha,23E)-1,2,16,20-Tetrahydroxy-9,10,14-Trimethyl-11,22-Dioxo-4,9-Cyclo-9,10-Secocholesta-5,23-Dien-25-Yl Acetate

Molecule SVG Image

Properties Simple | Detailed

Formula C32H40O8
IUPAC Name 2-[(2r,3r,3ar,5as,6r,9as,9bs)-3-acetyl-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-6-(2-oxoethyl)-2,3,4,6,9,9a-hexahydro-1h-cyclopenta[a]naphthalen-7-yl]but-3-ynal; methanone; 2-(2-methylcyclopropen-1-yl)ethynolate
Molecular Mass 552.655 g·mol−1
Heat of Formation -1635.1 ± 16.7 kJ·mol−1
Dipole Moment 1.44 ± 1.08 D
Volume 686.36 Å 3
Surface Area 509.62 Å 2
HOMO Energy -9.38 ± 0.55 eV
LUMO Energy -0.60 ± eV
Point Group Symmetry C1
Synonyms
  • [(e,5r)-5-hydroxy-1,1-dimethyl-4-oxo-5-[(2s,3r,8s,9r,10r,13r,14s,16r,17r)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hex-2-enyl] acetate
  • [(e,6r)-6-hydroxy-2-methyl-5-oxo-6-[(2s,3r,8s,9r,10r,13r,14s,16r,17r)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate
  • [(e,6r)-6-hydroxy-2-methyl-5-oxo-6-[(2s,3r,8s,9r,10r,13r,14s,16r,17r)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] ethanoate
  • acetic acid [(e,5r)-5-hydroxy-1,1-dimethyl-4-oxo-5-[(2s,3r,8s,9r,10r,13r,14s,16r,17r)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hex-2-enyl] ester
  • acetic acid [(e,5r)-5-hydroxy-4-keto-1,1-dimethyl-5-[(2s,3r,8s,9r,10r,13r,14s,16r,17r)-2,3,16-trihydroxy-11-keto-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hex-2-enyl] ester
InChIKey LMJMTWXDWFWZHV-SVOIYEBFSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O