(3'R,5'S,6S)-3',5',6-Trihydroxy-4,7'-Didehydro-5',6,7,8-Tetrahydro-β,β-Carotene-3,8-Dione

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Properties Simple | Detailed

Formula C40H54O5
IUPAC Name (4s)-4-[(3e,5e,7e,9e,11e,13e,15e)-18-[(2s,4r)-2,4-dihydroxy-2,6,6-trimethyl-cyclohexylidene]-3,7,12,16-tetramethyl-2-oxo-octadeca-3,5,7,9,11,13,15,17-octaenyl]-4-hydroxy-3,5,5-trimethyl-cyclohex-2-en-1-one
Molecular Mass 614.854 g·mol−1
Heat of Formation -673.7 ± 16.7 kJ·mol−1
Dipole Moment 6.04 ± 1.08 D
Volume 828.76 Å 3
Surface Area 678.95 Å 2
HOMO Energy -8.18 ± 0.55 eV
LUMO Energy 2.11 ± eV
Point Group Symmetry C1
Synonyms
  • (4s)-4-[(3e,5e,7e,9e,11e,13e,15e)-18-[(2s,4r)-2,4-dihydroxy-2,6,6-trimethyl-cyclohexylidene]-2-keto-3,7,12,16-tetramethyl-octadeca-3,5,7,9,11,13,15,17-octaenyl]-4-hydroxy-3,5,5-trimethyl-cyclohex-2-en-1-one
  • (4s)-4-[(3e,5e,7e,9e,11e,13e,15e)-18-[(2s,4r)-2,4-dihydroxy-2,6,6-trimethyl-cyclohexylidene]-3,7,12,16-tetramethyl-2-oxo-octadeca-3,5,7,9,11,13,15,17-octaenyl]-4-hydroxy-3,5,5-trimethyl-cyclohex-2-en-1-one
  • (4s)-4-[(3e,5e,7e,9e,11e,13e,15e)-18-[(2s,4r)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15,17-octaenyl]-4-hydroxy-3,5,5-trimethyl-1-cyclohex-2-enone
  • (4s)-4-[(3e,5e,7e,9e,11e,13e,15e)-18-[(2s,4r)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15,17-octaenyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
InChIKey NBAOGGCOLYTLDU-ARIJAHSZSA-N
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