Lithocholic Acid Taurine Conjugate

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Properties Simple | Detailed

Formula C26H45NO5S
IUPAC Name (4r)-4-[(3r,5r,8r,9s,10s,13r,14s,17r)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]-n-methyl-pentanamide; sulfur trioxide
Molecular Mass 483.704 g·mol−1
Heat of Formation -1264.0 ± 16.7 kJ·mol−1
Dipole Moment 2.73 ± 1.08 D
Volume 604.72 Å 3
Surface Area 471.8 Å 2
HOMO Energy -9.88 ± 0.55 eV
LUMO Energy 3.38 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[(3alpha-hydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid
  • 2-[[(4r)-4-[(3r,5r,8r,9s,10s,13r,14s,17r)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]-1-oxopentyl]amino]ethanesulfonic acid
  • 2-[[(4r)-4-[(3r,5r,8r,9s,10s,13r,14s,17r)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
  • lmst05040003
  • n-(3alpha-hydroxy-5beta-cholan-24-oyl)-taurine
  • taurolithocholate
InChIKey QBYUNVOYXHFVKC-GBURMNQMSA-N
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