N-[(3α,5Beta)-3-Hydroxy-7,24-Dioxocholan-24-Yl]Glycine

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Properties Simple | Detailed

Formula C26H41NO5
IUPAC Name 2-[[(4r)-4-[(3r,5s,8r,9s,10s,13r,14s,17r)-3-hydroxy-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]acetic acid
Molecular Mass 447.607 g·mol−1
Heat of Formation -1194.7 ± 16.7 kJ·mol−1
Dipole Moment 9.45 ± 1.08 D
Volume 569.05 Å 3
Surface Area 441.59 Å 2
HOMO Energy -9.65 ± 0.55 eV
LUMO Energy 0.64 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[[(4r)-4-[(3r,5s,8r,9s,10s,13r,14s,17r)-3-hydroxy-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]acetic acid
  • 2-[[(4r)-4-[(3r,5s,8r,9s,10s,13r,14s,17r)-3-hydroxy-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]acetic acid
  • 2-[[(4r)-4-[(3r,5s,8r,9s,10s,13r,14s,17r)-3-hydroxy-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]ethanoic acid
  • 2-[[(4r)-4-[(3r,5s,8r,9s,10s,13r,14s,17r)-3-hydroxy-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]acetic acid
  • 7-oxo-gcgca
  • 7-oxoglycochenodeoxycholic acid
  • glycine, n-((3alpha,5beta)-3-hydroxy-7,24-dioxocholan-24-yl)-
CAS Number(s)
  • 75808-00-3
InChIKey MOZIKWXTNVWDAB-JPNWVCBHSA-N
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