(3β,5β)-3-[(N,N-Bis{2-[Bis(Carboxymethyl)Amino]Ethyl}-L-Gamma-Glutamyl)Amino]Cholan-24-Oic Acid

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Properties Simple | Detailed

Formula C41H66N4O13
IUPAC Name (2s)-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-[[(3s,5r,8r,9s,10s,13r,14s,17r)-17-[(1r)-3-carboxy-1-methyl-propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl]amino]-5-oxo-pentanoic acid
Molecular Mass 822.982 g·mol−1
Heat of Formation -2771.7 ± 16.7 kJ·mol−1
Dipole Moment 5.43 ± 1.08 D
Volume 1005.72 Å 3
Surface Area 759.91 Å 2
HOMO Energy -9.01 ± 0.55 eV
LUMO Energy 0.07 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[bis[2-(bis(carboxymethyl)amino)ethyl]amino]-5-[[(3s,5r,8r,9s,10s,13r,14s,17r)-17-[(1r)-4-hydroxy-1-methyl-4-oxo-butyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl]amino]-5-oxo-pentanoic acid
  • (2s)-2-[bis[2-(bis(carboxymethyl)amino)ethyl]amino]-5-[[(3s,5r,8r,9s,10s,13r,14s,17r)-17-[(1r)-4-hydroxy-1-methyl-4-oxobutyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl]amino]-5-oxopentanoic acid
  • (2s)-2-[bis[2-(bis(carboxymethyl)amino)ethyl]amino]-5-[[(3s,5r,8r,9s,10s,13r,14s,17r)-17-[(1r)-4-hydroxy-4-keto-1-methyl-butyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl]amino]-5-keto-valeric acid
  • (2s)-2-[bis[2-(bis(carboxymethyl)amino)ethyl]amino]-5-[[(3s,5r,8r,9s,10s,13r,14s,17r)-17-[(2r)-5-hydroxy-5-oxo-pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl]amino]-5-oxo-pentanoic acid
InChIKey PXQUJGKQZDJTFX-OJQSLKCRSA-N
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