3-[2-[(E)-[3-(2-Carboxyethyl)-5-[[(2S,3R,4R)-3-Ethyl-4-Methyl-5-Oxo-Pyrrolidin-2-Yl]Methyl]-4-Methyl-Pyrrol-2-Ylidene]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 C33H46N4O6
IUPAC Name 3-[(2e)-2-[[3-(2-carboxyethyl)-5-[[(2s,3r,4r)-4-ethyl-3-methyl-5-oxo-pyrrolidin-2-yl]methyl]-4-methyl-pyrrol-1-ium-5-ylium-2-yl]methylene]-5-[[(2s,3r,4r)-3-ethyl-4-methyl-5-oxo-pyrrolidin-2-yl]methyl]-4-methyl-pyrrol-3-yl]propanoic acid
Molecular Mass 594.742 g·mol−1
Heat of Formation -1168.0 ± 16.7 kJ·mol−1
Dipole Moment 7.70 ± 1.08 D
Volume 751.93 Å 3
Surface Area 590.65 Å 2
HOMO Energy -8.86 ± 0.55 eV
LUMO Energy -1.36 ± eV
Point Group Symmetry C1
Synonyms
  • (-)-stercobilin
  • 2r,3r,4s,16s,17r,18r)-3,18-diethyl-1,2,3,4,5,15,16,17,18,19,22,24-dodecahydro-2,7,13,17-tetramethyl-1,19-dioxo-21h-biline-8,12-dipropionic acid
  • 3-[2-[(e)-[3-(2-carboxyethyl)-5-[[(2s,3r,4r)-3-ethyl-4-methyl-5-oxo-2-pyrrolidinyl]methyl]-4-methyl-2-pyrrolylidene]methyl]-5-[[(2s,3r,4r)-4-ethyl-3-methyl-5-oxo-2-pyrrolidinyl]methyl]-4-methyl-1h-pyrrol-3-yl]propanoic acid
  • 3-[2-[(e)-[3-(2-carboxyethyl)-5-[[(2s,3r,4r)-3-ethyl-4-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methylpyrrol-2-ylidene]methyl]-5-[[(2s,3r,4r)-4-ethyl-3-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methyl-1h-pyrrol-3-yl]propanoic acid
  • 3-[2-[(e)-[3-(2-carboxyethyl)-5-[[(2s,3r,4r)-3-ethyl-5-keto-4-methyl-pyrrolidin-2-yl]methyl]-4-methyl-pyrrol-2-ylidene]methyl]-5-[[(2s,3r,4r)-4-ethyl-5-keto-3-methyl-pyrrolidin-2-yl]methyl]-4-methyl-1h-pyrrol-3-yl]propionic acid
  • biline-8,12-dipropionic acid, 3,18-diethyl-1,2,3,4,5,15,16,17,18,19,22,24-dodecahydro-2,7,13,17-tetramethyl-1,19-dioxo-, (-)-
InChIKey TYOWQSLRVAUSMI-NPKPUNNESA-N
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