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

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Formula C26H43NO7S
IUPAC Name (3r,5s,8r,9s,10s,12s,13r,14s,17r)-12-hydroxy-10,13-dimethyl-17-[(1r)-1-methyl-4-oxo-4-(2-sulfonatoethylazanidyl)butyl]-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-olate
Molecular Mass 513.687 g·mol−1
Heat of Formation -1576.7 ± 16.7 kJ·mol−1
Dipole Moment 5.86 ± 1.08 D
Volume 620.42 Å 3
Surface Area 475.65 Å 2
HOMO Energy -9.83 ± 0.55 eV
LUMO Energy 3.47 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[[(4r)-4-[(3r,5s,8r,9s,10s,12s,13r,14s,17r)-3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-oxopentyl]amino]ethanesulfonic acid
  • 2-[[(4r)-4-[(3r,5s,8r,9s,10s,12s,13r,14s,17r)-3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
  • 2-[[(4r)-4-[(3r,5s,8r,9s,10s,12s,13r,14s,17r)-3,12-dihydroxy-7-keto-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
InChIKey VXWYZDSFMHCNQA-UUGCEIAESA-N
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