N-Methyl-N-[(3α,5Beta,7α,12α)-3,7,12-Trihydroxy-24-Oxocholan-24-Yl]Glycine

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Properties Simple | Detailed

Formula C27H45NO6
IUPAC Name 2-[methyl-[(4r)-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]pentanoyl]amino]acetic acid
Molecular Mass 479.649 g·mol−1
Heat of Formation -1430.9 ± 16.7 kJ·mol−1
Dipole Moment 6.84 ± 1.08 D
Volume 601.52 Å 3
Surface Area 462.61 Å 2
HOMO Energy -9.55 ± 0.55 eV
LUMO Energy 0.53 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[methyl-[(4r)-1-oxo-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]pentyl]amino]acetic acid
  • 2-[methyl-[(4r)-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]pentanoyl]amino]acetic acid
  • 2-[methyl-[(4r)-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]pentanoyl]amino]ethanoic acid
InChIKey DRRMEMPJCIGHMB-ZNLOGFMMSA-N
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