3-[2-[[3-(2-Carboxyethyl)-5-[[(2S,3R,4R)-3-Ethyl-4-Methyl-5-Oxo-Pyrrolidin-2-Yl]Methyl]-4-Methyl-1H-Pyrrol-2-Yl]Methyl]-5-[[(2S,3R,4R)-4-Ethyl-3-Methyl-5-Oxo-Pyrrolidin-2-Yl]Methyl]-4-Methyl-1H-Pyrrol-3-Yl]Propanoic Acid

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Properties Simple | Detailed

Formula C33H48N4O6
IUPAC Name 3-[2-[[3-(2-carboxyethyl)-5-[[(2s,3r,4r)-3-ethyl-4-methyl-5-oxo-pyrrolidin-2-yl]methyl]-4-methyl-pyrrol-1-ium-4-id-2-yl]methyl]-5-[[(2s,3r,4r)-4-ethyl-3-methyl-5-oxo-pyrrolidin-2-yl]methyl]-4-methyl-pyrrol-1-ium-3-id-3-yl]propanoic acid
Molecular Mass 596.757 g·mol−1
Heat of Formation -1379.0 ± 16.7 kJ·mol−1
Dipole Moment 6.14 ± 1.08 D
Volume 780.41 Å 3
Surface Area 530.54 Å 2
HOMO Energy -8.70 ± 0.55 eV
LUMO Energy 0.37 ± eV
Point Group Symmetry C1
Synonyms
  • (-)-stercobilinogen
  • (2r,3r,4s,16s,17r,18r)-10,23-dihydrostercobilin
  • (2r,3r,4s,16s,17r,18r)-2,17-diethyl-1,2,3,4,5,10,15,16,17,18,19,22,23,24-tetradecahydro-3,7,13,18-tetramethyl-1,19-dioxo-21h-biline-8,12-dipropanoic acid
  • (2r,3r,4s,16s,17r,18r)-2,17-diethyl-3,7,13,18-tetramethyl-1,19-dioxo-1,2,3,4,5,10,15,16,17,18,19,22,23,24-tetradecahydro-21h-biline-8,12-dipropanoic acid
  • 3-[2-[[3-(2-carboxyethyl)-5-[[(2s,3r,4r)-4-ethyl-3-methyl-5-oxo-2-pyrrolidinyl]methyl]-4-methyl-1h-pyrrol-2-yl]methyl]-5-[[(2s,3r,4r)-3-ethyl-4-methyl-5-oxo-2-pyrrolidinyl]methyl]-4-methyl-1h-pyrrol-3-yl]propanoic acid
  • 3-[2-[[3-(2-carboxyethyl)-5-[[(2s,3r,4r)-4-ethyl-3-methyl-5-oxo-pyrrolidin-2-yl]methyl]-4-methyl-1h-pyrrol-2-yl]methyl]-5-[[(2s,3r,4r)-3-ethyl-4-methyl-5-oxo-pyrrolidin-2-yl]methyl]-4-methyl-1h-pyrrol-3-yl]propanoic acid
  • 3-[2-[[3-(2-carboxyethyl)-5-[[(2s,3r,4r)-4-ethyl-3-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methyl-1h-pyrrol-2-yl]methyl]-5-[[(2s,3r,4r)-3-ethyl-4-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methyl-1h-pyrrol-3-yl]propanoic acid
  • 3-[2-[[3-(2-carboxyethyl)-5-[[(2s,3r,4r)-4-ethyl-5-keto-3-methyl-pyrrolidin-2-yl]methyl]-4-methyl-1h-pyrrol-2-yl]methyl]-5-[[(2s,3r,4r)-3-ethyl-5-keto-4-methyl-pyrrolidin-2-yl]methyl]-4-methyl-1h-pyrrol-3-yl]propionic acid
CAS Number(s)
  • 17095-63-5
InChIKey VKGRRZVYCXLHII-OLFWPHQKSA-N
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