Taurodeoxycholic Acid

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Formula C26H45NO6S
IUPAC Name 2-[[(4r)-4-[(3r,5r,8r,9s,10s,12s,13r,14s,17r)-3,12-dihydroxy-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
Molecular Mass 499.704 g·mol−1
Heat of Formation -1456.4 ± 16.7 kJ·mol−1
Dipole Moment 4.89 ± 1.08 D
Volume 613.57 Å 3
Surface Area 456.08 Å 2
HOMO Energy -9.84 ± 0.55 eV
LUMO Energy 0.05 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[(3alpha,12alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid
  • 2-[[(4r)-4-[(3r,5r,8r,9s,10s,12s,13r,14s,17r)-3,12-dihydroxy-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,12s,13r,14s,17r)-3,12-dihydroxy-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
InChIKey AWDRATDZQPNJFN-VAYUFCLWSA-N
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