(3α,5Beta,7α,12α)-3,7,12-Trihydroxy-N-(2-{[2-(1H-Imidazol-5-Yl)Ethyl]Amino}-2-Oxoethyl)Cholan-24-Amide

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Properties Simple | Detailed

Formula C31H50N4O5
IUPAC Name (4r)-n-[2-(2-imidazol-3-ium-4-ylium-4-ylethylamino)-2-oxo-ethyl]-4-[(3r,5s,7r,8r,9s,10s,12s,13r,14s,17r)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanamide
Molecular Mass 558.752 g·mol−1
Heat of Formation -1103.4 ± 16.7 kJ·mol−1
Dipole Moment 6.81 ± 1.08 D
Volume 706.04 Å 3
Surface Area 547.4 Å 2
HOMO Energy -9.43 ± 0.55 eV
LUMO Energy 0.40 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-n-[2-[2-(3h-imidazol-4-yl)ethylamino]-2-keto-ethyl]-4-[(3r,5s,7r,8r,9s,10s,12s,13r,14s,17r)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]valeramide
  • (4r)-n-[2-[2-(3h-imidazol-4-yl)ethylamino]-2-oxo-ethyl]-4-[(3r,5s,7r,8r,9s,10s,12s,13r,14s,17r)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanamide
  • (4r)-n-[2-[2-(3h-imidazol-4-yl)ethylamino]-2-oxoethyl]-4-[(3r,5s,7r,8r,9s,10s,12s,13r,14s,17r)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanamide
  • cholylglycylhistamine
CAS Number(s)
  • 61601-56-7
InChIKey CVPMVIIGWUJJCW-NISYCDKASA-N
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