(2S,4R,9β,16Alpha)-2,16,20-Trihydroxy-9,10,14-Trimethyl-1,11,22-Trioxo-4,9-Cyclo-9,10-Secocholest-5-En-25-Yl Acetate

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Properties Simple | Detailed

Formula C32H48O8
IUPAC Name [(6r)-6-[(3s,3ar,5as,6r,9as,9bs)-3a,5a,9b-trimethyl-5-oxo-6-(2-oxoethyl)-7-[2-(oxomethylene)cyclopropyl]-2,3,4,6,9,9a-hexahydro-1h-cyclopenta[a]naphthalen-2-id-3-yl]-6-hydroxy-2-methylene-5-oxo-hept-3-ynyl] 2-hydroxyacetate
Molecular Mass 560.719 g·mol−1
Heat of Formation -1693.3 ± 16.7 kJ·mol−1
Dipole Moment 3.97 ± 1.08 D
Volume 689.1 Å 3
Surface Area 512.33 Å 2
HOMO Energy -9.69 ± 0.55 eV
LUMO Energy 3.43 ± eV
Point Group Symmetry C1
Synonyms
  • [(5r)-5-[(2s,8s,9r,10r,13r,14s,16r,17r)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-1,1-dimethyl-4-oxo-hexyl] acetate
  • [(6r)-6-[(2s,8s,9r,10r,13r,14s,16r,17r)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxo-heptan-2-yl] ethanoate
  • [(6r)-6-[(2s,8s,9r,10r,13r,14s,16r,17r)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate
  • acetic acid [(5r)-5-[(2s,8s,9r,10r,13r,14s,16r,17r)-2,16-dihydroxy-3,11-diketo-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-4-keto-1,1-dimethyl-hexyl] ester
  • acetic acid [(5r)-5-[(2s,8s,9r,10r,13r,14s,16r,17r)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-1,1-dimethyl-4-oxohexyl] ester
  • cucurbitacin b, dihydro-
  • dihydrocucurbitacin b
CAS Number(s)
  • 13201-14-4
InChIKey QZJJDOYZVRUEDY-NRNCYQGDSA-N
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