Ethanesulfonic Acid, 2-(((3α,5Beta,7α)-3,7-Dihydroxy-12,24-Dioxocholan-24-Yl)Amino)-

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Formula C26H43NO7S
IUPAC Name 2-[[(4r)-4-[(3r,5s,7r,8r,9s,10s,13r,14s,17r)-3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
Molecular Mass 513.687 g·mol−1
Heat of Formation -1570.5 ± 16.7 kJ·mol−1
Dipole Moment 4.71 ± 1.08 D
Volume 615.06 Å 3
Surface Area 483.16 Å 2
HOMO Energy -9.71 ± 0.55 eV
LUMO Energy 0.10 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[[(4r)-4-[(3r,5s,7r,8r,9s,10s,13r,14s,17r)-3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-oxopentyl]amino]ethanesulfonic acid
  • 2-[[(4r)-4-[(3r,5s,7r,8r,9s,10s,13r,14s,17r)-3,7-dihydroxy-12-keto-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
InChIKey FFCCMCGVGUOGGP-GYPHWSFCSA-N
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