Tauroursodeoxycholic Acid

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Properties Simple | Detailed

Formula C26H45NO6S
IUPAC Name 2-[[(4r)-4-[(3r,5s,7s,8r,9s,10s,13r,14s,17r)-3,7-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 -1439.4 ± 16.7 kJ·mol−1
Dipole Moment 3.26 ± 1.08 D
Volume 609.37 Å 3
Surface Area 475.77 Å 2
HOMO Energy -9.86 ± 0.55 eV
LUMO Energy 0.41 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[[(4r)-4-[(3r,5s,7s,8r,9s,10s,13r,14s,17r)-3,7-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,5s,7s,8r,9s,10s,13r,14s,17r)-3,7-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
  • 3alpha,7beta-dihydroxy-5beta-cholan-24-oic acid n-(2-sulfoethyl)amide
  • sodium tauroursodeoxycholate
  • tauroursodeoxycholic acid sodium salt
InChIKey BHTRKEVKTKCXOH-LBSADWJPSA-N
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