2-{[(3α,5Beta,6α)-3,6-Dihydroxy-24-Oxocholan-24-Yl]Amino}Ethanesulfonic Acid

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Formula C26H45NO6S
IUPAC Name 2-[[(4r)-4-[(3r,5r,6s,8s,9s,10r,13r,14s,17r)-3,6-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 -1441.0 ± 16.7 kJ·mol−1
Dipole Moment 2.12 ± 1.08 D
Volume 609.93 Å 3
Surface Area 477.52 Å 2
HOMO Energy -9.96 ± 0.55 eV
LUMO Energy 0.40 ± eV
Point Group Symmetry C1
Synonyms
  • 2-(((3alpha,5beta,6alpha)-3,6-dihydroxy-24-cholan-24-yl)amino)ethanesulfonic acid
  • 2-[[(4r)-4-[(3r,5r,6s,8s,9s,10r,13r,14s,17r)-3,6-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,6s,8s,9s,10r,13r,14s,17r)-3,6-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
  • ethanesulfonic acid, 2-(((3alpha,5beta,6alpha)-3,6-dihydroxy-24-oxocholan-24-yl)amino)-
  • taurohyodeoxycholic acid
CAS Number(s)
  • 2958-04-5
InChIKey HMXPOCDLAFAFNT-BHYUGXBJSA-N
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