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

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Formula C32H40O8
IUPAC Name 2-[(3s,3ar,5as,6s,9as,9bs)-3-[(1r)-1-hydroxy-5-(hydroxymethyl)-1-methyl-2-oxo-hex-5-en-3-ynyl]-3a,5a,9b-trimethyl-5-oxo-7-[2-(oxomethylene)cyclopropyl]-2,3,4,6,9,9a-hexahydro-1h-cyclopenta[a]naphthalen-2-id-6-yl]acetaldehyde; methanone
Molecular Mass 552.655 g·mol−1
Heat of Formation -1571.8 ± 16.7 kJ·mol−1
Dipole Moment 5.37 ± 1.08 D
Volume 686.57 Å 3
Surface Area 499.54 Å 2
HOMO Energy -9.71 ± 0.55 eV
LUMO Energy 3.17 ± eV
Point Group Symmetry C1
Synonyms
  • [(e,5r)-5-[(2s,8s,9r,10s,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,10s,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,10s,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 [(e,5r)-5-[(2s,8s,9r,10s,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,10s,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
InChIKey IXQKXEUSCPEQRD-QATBOUOLSA-N
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