Ifit1

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Properties Simple | Detailed

Formula C39H47NO11
IUPAC Name 2-[3-[(1r)-3-(3,4-dimethoxyphenyl)-1-[(2s)-1-[(2s)-2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidine-2-carbonyl]oxy-propyl]phenoxy]acetic acid
Molecular Mass 705.791 g·mol−1
Heat of Formation -1618.1 ± 16.7 kJ·mol−1
Dipole Moment 7.18 ± 1.08 D
Volume 850.89 Å 3
Surface Area 612.13 Å 2
HOMO Energy -8.16 ± 0.55 eV
LUMO Energy 3.09 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[3-[(1r)-3-(3,4-dimethoxyphenyl)-1-[(2s)-1-[(2s)-2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidin-2-yl]carbonyloxy-propyl]phenoxy]ethanoic acid
  • 2-[3-[(1r)-3-(3,4-dimethoxyphenyl)-1-[(2s)-1-[(2s)-2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidine-2-carbonyl]oxy-propyl]phenoxy]acetic acid
  • 2-[3-[(1r)-3-(3,4-dimethoxyphenyl)-1-[(2s)-1-[(2s)-2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid
  • 2-[3-[(1r)-3-(3,4-dimethoxyphenyl)-1-[oxo-[(2s)-1-[(2s)-1-oxo-2-(3,4,5-trimethoxyphenyl)pent-4-enyl]-2-piperidinyl]methoxy]propyl]phenoxy]acetic acid
InChIKey GTVAUHXUMYENSK-RWSKJCERSA-N
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