2-{[(5β)-3,7,12,24-Tetraoxocholan-24-Yl]Amino}Ethanesulfonic Acid

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Properties Simple | Detailed

Formula C26H39NO7S
IUPAC Name 2-[[(4r)-4-[(5s,8r,9s,10s,13r,14s,17r)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
Molecular Mass 509.655 g·mol−1
Heat of Formation -1471.2 ± 16.7 kJ·mol−1
Dipole Moment 5.45 ± 1.08 D
Volume 602.5 Å 3
Surface Area 471.25 Å 2
HOMO Energy -9.88 ± 0.55 eV
LUMO Energy 0.41 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[[(4r)-4-[(5s,8r,9s,10s,13r,14s,17r)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-oxopentyl]amino]ethanesulfonic acid
  • 2-[[(4r)-4-[(5s,8r,9s,10s,13r,14s,17r)-3,7,12-triketo-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
  • ethanesulfonic acid, 2-(((5beta)-3,7,12,24-tetraoxocholan-24-yl)amino)-
  • taurodehydrocholate
InChIKey UBDJSBRKNHQFPD-PYGYYAGESA-N
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