2-{[(3α,5Beta,7α,8Xi)-7-Hydroxy-24-Oxo-3-(Sulfooxy)Cholan-24-Yl]Amino}Ethanesulfonic Acid

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Formula C26H45NO9S2
IUPAC Name 2-[[(4r)-4-[(3r,5r,7r,8r,9s,10s,13r,14s,17r)-7-hydroxy-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
Molecular Mass 579.767 g·mol−1
Heat of Formation -1955.8 ± 16.7 kJ·mol−1
Dipole Moment 6.10 ± 1.08 D
Volume 667.32 Å 3
Surface Area 509.59 Å 2
HOMO Energy -9.99 ± 0.55 eV
LUMO Energy 3.09 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[[(4r)-4-[(3r,5r,7r,8r,9s,10s,13r,14s,17r)-7-hydroxy-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,7r,8r,9s,10s,13r,14s,17r)-7-hydroxy-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
InChIKey GLVWZDCWCRWVFM-BJLOMENOSA-N
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