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

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Properties Simple | Detailed

Formula C26H43NO8S
IUPAC Name 2-[[(4r)-4-[(3r,5r,7r,8r,9s,10s,13r,14s,17r)-7-hydroxy-10,13-dimethyl-3-sulfooxy-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 529.687 g·mol−1
Heat of Formation -1749.7 ± 16.7 kJ·mol−1
Dipole Moment 5.31 ± 1.08 D
Volume 627.67 Å 3
Surface Area 499.05 Å 2
HOMO Energy -10.01 ± 0.55 eV
LUMO Energy -0.06 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[[(4r)-4-[(3r,5r,7r,8r,9s,10s,13r,14s,17r)-7-hydroxy-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]-1-oxopentyl]amino]acetic acid
  • 2-[[(4r)-4-[(3r,5r,7r,8r,9s,10s,13r,14s,17r)-7-hydroxy-10,13-dimethyl-3-sulfooxy-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-[[(4r)-4-[(3r,5r,7r,8r,9s,10s,13r,14s,17r)-7-hydroxy-10,13-dimethyl-3-sulfooxy-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
  • 2-[[(4r)-4-[(3r,5r,7r,8r,9s,10s,13r,14s,17r)-7-hydroxy-10,13-dimethyl-3-sulfoxy-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
InChIKey DKXXSIJHWWVNMO-GYPHWSFCSA-N
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