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 C28H29NO5
IUPAC Name n-[(e)-3-[(4s,6r,7s,9e)-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]-3-phenyl-prop-2-ynamide
Molecular Mass 459.534 g·mol−1
Heat of Formation -497.7 ± 16.7 kJ·mol−1
Dipole Moment 3.71 ± 1.08 D
Volume 554.63 Å 3
Surface Area 465.63 Å 2
HOMO Energy -8.94 ± 0.55 eV
LUMO Energy -1.19 ± 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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