N-{(1E)-3-[(3S,5R,6S,8E)-5,14-Dihydroxy-6-Methyl-1-Oxo-3,4,5,6,7,10-Hexahydro-1H-2-Benzoxacyclododecin-3-Yl]-1-Propen-1-Yl}-3-Phenyl-2-Propynamide

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Properties Simple | Detailed

Formula C27H33NO5
IUPAC Name (e)-3-[(3e,6s,7r,9s)-7,13-dihydroxy-6-methyl-11-oxo-10-oxabicyclo[10.4.0]hexadeca-1(12),3,13,15-tetraen-9-yl]propylidene-[(e)-4-ethylhex-4-en-2-ynoyl]ammonium
Molecular Mass 451.555 g·mol−1
Heat of Formation -497.7 ± 16.7 kJ·mol−1
Dipole Moment 3.81 ± 1.08 D
Volume 557.85 Å 3
Surface Area 464.37 Å 2
HOMO Energy -8.94 ± 0.55 eV
LUMO Energy 2.03 ± eV
Point Group Symmetry C1
Synonyms
  • n-[(e)-3-[(3e,6s,7r,9s)-7,13-dihydroxy-11-keto-6-methyl-10-oxabicyclo[10.4.0]hexadeca-1(12),3,13,15-tetraen-9-yl]prop-1-enyl]-3-phenyl-propiolamide
  • n-[(e)-3-[(3e,6s,7r,9s)-7,13-dihydroxy-6-methyl-11-oxo-10-oxabicyclo[10.4.0]hexadeca-1(12),3,13,15-tetraen-9-yl]prop-1-enyl]-3-phenyl-prop-2-ynamide
  • n-[(e)-3-[(3e,6s,7r,9s)-7,13-dihydroxy-6-methyl-11-oxo-10-oxabicyclo[10.4.0]hexadeca-1(12),3,13,15-tetraen-9-yl]prop-1-enyl]-3-phenylprop-2-ynamide
InChIKey FTBLSENPBXIDKK-ZZHCZQHNSA-N
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