(2α,3Beta,5α,11Beta,12α)-2,11-Dihydroxy-4,4-Dimethyl-3-(Sulfooxy)Ergosta-8,14,24(28)-Trien-12-Yl Acetate

Molecule SVG Image

Properties Simple | Detailed

Formula C32H50O8S
IUPAC Name [(2r,3r,5r,10s,11r,12r,13r,17r)-17-[(1r)-1,5-dimethyl-4-methylene-hexyl]-2,11-dihydroxy-4,4,10,13-tetramethyl-3-sulfooxy-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate
Molecular Mass 594.800 g·mol−1
Heat of Formation -1639.7 ± 16.7 kJ·mol−1
Dipole Moment 5.57 ± 1.08 D
Volume 730.26 Å 3
Surface Area 549.12 Å 2
HOMO Energy -8.80 ± 0.55 eV
LUMO Energy -0.34 ± eV
Point Group Symmetry C1
Synonyms
  • [(2r,3r,5r,10s,11r,12r,13r,17r)-17-[(1r)-1,5-dimethyl-4-methylene-hexyl]-2,11-dihydroxy-4,4,10,13-tetramethyl-3-sulfooxy-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate
  • [(2r,3r,5r,10s,11r,12r,13r,17r)-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2r)-6-methyl-5-methylidene-heptan-2-yl]-3-sulfooxy-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-12-yl] ethanoate
  • acetic acid [(2r,3r,5r,10s,11r,12r,13r,17r)-17-[(1r)-1,5-dimethyl-4-methylenehexyl]-2,11-dihydroxy-4,4,10,13-tetramethyl-3-sulfooxy-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-12-yl] ester
  • integracide a
InChIKey BGABDSBXSCYPTK-PGHPLGCHSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C S O