(1S,4R,9β,16Alpha,17Alpha,23E)-1,16,20-Trihydroxy-9,10,14-Trimethyl-2,11,22-Trioxo-4,9-Cyclo-9,10-Secocholesta-5,23-Dien-25-Yl Acetate

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Properties Simple | Detailed

Formula C32H46O8
IUPAC Name [(e,5r)-5-[(3s,8s,9r,10r,13r,14s,16r,17s)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-1,1-dimethyl-4-oxo-hex-2-enyl] acetate
Molecular Mass 558.703 g·mol−1
Heat of Formation 748.6 ± 16.7 kJ·mol−1
Dipole Moment 33.44 ± 1.08 D
Volume 646.35 Å 3
Surface Area 473.75 Å 2
HOMO Energy -6.22 ± 0.55 eV
LUMO Energy -2.97 ± eV
Point Group Symmetry C1
Synonyms
  • 19-norlanosta-5,23-diene-2,11,22-trione, 25-(acetyloxy)-3,16,20-trihydroxy-9-methyl-, (3alpha,9beta,10alpha,16alpha,23e)-
  • [(e,5r)-5-[(3s,8s,9r,10r,13r,14s,16r,17s)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-1,1-dimethyl-4-oxo-hex-2-enyl] acetate
  • [(e,6r)-6-[(3s,8s,9r,10r,13r,14s,16r,17s)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxo-hept-3-en-2-yl] ethanoate
  • [(e,6r)-6-[(3s,8s,9r,10r,13r,14s,16r,17s)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
  • acetic acid [(e,5r)-5-[(3s,8s,9r,10r,13r,14s,16r,17s)-3,16-dihydroxy-2,11-diketo-4,4,9,13,14-pentamethyl-3,7,8,10,12,15,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-4-keto-1,1-dimethyl-hex-2-enyl] ester
  • acetic acid [(e,5r)-5-[(3s,8s,9r,10r,13r,14s,16r,17s)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-1,1-dimethyl-4-oxohex-2-enyl] ester
  • cucurbitcin b, 2-epi-
  • epi-isocucurbitacin b
CAS Number(s)
  • 13201-13-3
InChIKey WTBZNVRBNJWSPF-ZIZXJVDNSA-N
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