(5S,6R,7R)-5-(1,3-Benzodioxol-5-Yl)-2-Butyl-7-{2-[(2S)-2-Carboxypropyl]-4-Methoxyphenyl}-6,7-Dihydro-5H-Cyclopenta[B]Pyridine-6-Carboxylic Acid

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Properties Simple | Detailed

Formula C31H33NO7
IUPAC Name (5s,6r,7r)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-[2-[(2s)-2-carboxypropyl]-4-methoxy-phenyl]-6,7-dihydro-5h-cyclopenta[b]pyridine-6-carboxylic acid
Molecular Mass 531.596 g·mol−1
Heat of Formation -1057.6 ± 16.7 kJ·mol−1
Dipole Moment 1.65 ± 1.08 D
Volume 637.76 Å 3
Surface Area 495.86 Å 2
HOMO Energy -8.77 ± 0.55 eV
LUMO Energy -0.23 ± eV
Point Group Symmetry C1
Synonyms
  • (5s,6r,7r)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-[2-[(2s)-3-hydroxy-2-methyl-3-oxo-propyl]-4-methoxy-phenyl]-6,7-dihydro-5h-cyclopenta[b]pyridine-6-carboxylic acid
  • (5s,6r,7r)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-[2-[(2s)-3-hydroxy-2-methyl-3-oxopropyl]-4-methoxyphenyl]-6,7-dihydro-5h-cyclopenta[b]pyridine-6-carboxylic acid
  • (5s,6r,7r)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-[2-[(2s)-3-hydroxy-3-keto-2-methyl-propyl]-4-methoxy-phenyl]-1-pyrindan-6-carboxylic acid
  • l 753037
  • pdsp2_001713
CAS Number(s)
  • 224448-58-2
InChIKey IUHMIOAKWHUFKU-YINIXLNUSA-N
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