1,2-Dihydro-A-Elaterin

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Properties Simple | Detailed

Formula C32H46O8
IUPAC Name [(e,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-hex-2-enyl] acetate
Molecular Mass 558.703 g·mol−1
Heat of Formation -1581.7 ± 16.7 kJ·mol−1
Dipole Moment 4.56 ± 1.08 D
Volume 685.51 Å 3
Surface Area 509.08 Å 2
HOMO Energy -9.67 ± 0.55 eV
LUMO Energy -0.64 ± eV
Point Group Symmetry C1
Synonyms
  • 19-nor-9.beta.,10.alpha.-lanosta-5,23-diene-3,11,22-trione, 9-methyl-2.beta.,16.alpha.,20,25-tetrahydroxy-, 25-acetate
  • 19-norlanosta-5,23-diene-3,11,22-trione, 25-(acetyloxy)-2,16,20-trihydroxy-9-methyl-, (2.beta.,9.beta.,10.alpha.,16.alpha.,23e)-
  • 19-norlanosta-5,23-diene-3,11,22-trione, 25-(acetyloxy)-2,16,20-trihydroxy-9-methyl-, [2.beta.,.gamma.,.beta.,10.alpha.,16.alpha.]-
  • [(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-hex-2-enyl] 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-hept-3-en-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-oxohept-3-en-2-yl] acetate
  • [(e,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-hex-2-enyl] acetate
  • [(e,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-hept-3-en-2-yl] ethanoate
  • [(e,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-oxohept-3-en-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-hex-2-enyl] 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-oxohex-2-enyl] ester
  • acetic acid [(e,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-hex-2-enyl] ester
  • acetic acid [(e,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-oxohex-2-enyl] ester
  • cucurbitacin b
  • cucurbitacine (b)
  • datisca principle b
  • datiscn principle b
  • lmst01010104
CAS Number(s)
  • 6199-67-3
InChIKey IXQKXEUSCPEQRD-DKRGWESNSA-N
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