Taurolithocholic Acid Sulfate

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Properties Simple | Detailed

Formula C22H43NO8S2
IUPAC Name ammonia; [(3r,5r,8r,9s,10s,13r,14s,17r)-17-isopropyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl] sulfate; sulfur trioxide; hydrate
Molecular Mass 513.709 g·mol−1
Heat of Formation -1762.9 ± 16.7 kJ·mol−1
Dipole Moment 7.37 ± 1.08 D
Volume 660.93 Å 3
Surface Area 528.11 Å 2
HOMO Energy -10.16 ± 0.55 eV
LUMO Energy -0.05 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[(24-oxo-3alpha-sulfooxy-5beta-cholan-24-yl)amino]ethanesulfonic acid
  • 2-[[(4r)-4-[(3r,5r,8r,9s,10s,13r,14s,17r)-10,13-dimethyl-3-sulfooxy-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)-10,13-dimethyl-3-sulfooxy-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
  • 2-[[(4r)-4-[(3r,5r,8r,9s,10s,13r,14s,17r)-10,13-dimethyl-3-sulfoxy-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
  • 3alpha-sulfatolithocholyltaurine
  • lmst05020003
  • n-(3alpha-hydroxy-5beta-cholan-24-oyl)-taurine 3-sulfate
  • taurolithocholate sulfate
  • taurolithocholic acid 3-sulfate
CAS Number(s)
  • 15324-65-9
InChIKey HSNPMXROZIQAQD-GBURMNQMSA-N
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