Cucumariaxanthin A

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Properties Simple | Detailed

Formula C31H18O2
IUPAC Name 4,7-dimethylene-5,6,8,9,11,12-hexadehydro-10h-benzo[10]annulen-3-one; 4-ethynyl-5-[2-(2-methylcyclopropen-1-yl)ethynyl]-6-methylene-cyclohexa-2,4-dien-1-one
Molecular Mass 422.473 g·mol−1
Heat of Formation -286.8 ± 16.7 kJ·mol−1
Dipole Moment 4.00 ± 1.08 D
Volume 802.37 Å 3
Surface Area 635.44 Å 2
HOMO Energy -8.08 ± 0.55 eV
LUMO Energy -0.41 ± eV
Point Group Symmetry C2
Synonyms
  • (2s,3s)-2,4,4-trimethyl-3-[(1e,3z,5e,7e,9e,11e,13e,15z,17e)-3,7,12,16-tetramethyl-18-[(1s,6s)-2,2,6-trimethyl-5-oxo-cyclohexyl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexan-1-one
  • (2s,3s)-2,4,4-trimethyl-3-[(1e,3z,5e,7e,9e,11e,13e,15z,17e)-3,7,12,16-tetramethyl-18-[(1s,6s)-2,2,6-trimethyl-5-oxocyclohexyl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1-cyclohexanone
  • (2s,3s)-2,4,4-trimethyl-3-[(1e,3z,5e,7e,9e,11e,13e,15z,17e)-3,7,12,16-tetramethyl-18-[(1s,6s)-2,2,6-trimethyl-5-oxocyclohexyl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexan-1-one
  • (2s,3s)-3-[(1e,3z,5e,7e,9e,11e,13e,15z,17e)-18-[(1s,6s)-5-keto-2,2,6-trimethyl-cyclohexyl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethyl-cyclohexan-1-one
InChIKey PJYHZSCGWKQKPK-JOOUWJRPSA-N
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