N-[(3α,5Beta,6α)-3,6-Dihydroxy-24-Oxocholan-24-Yl]Glycine

Molecule SVG Image

Properties Simple | Detailed

Formula C26H43NO5
IUPAC Name 2-[[(4r)-4-[(3r,5r,6s,8s,9s,10r,13r,14s,17r)-3,6-dihydroxy-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 449.623 g·mol−1
Heat of Formation -1242.1 ± 16.7 kJ·mol−1
Dipole Moment 6.43 ± 1.08 D
Volume 574.98 Å 3
Surface Area 454.47 Å 2
HOMO Energy -10.03 ± 0.55 eV
LUMO Energy 0.64 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[[(4r)-4-[(3r,5r,6s,8s,9s,10r,13r,14s,17r)-3,6-dihydroxy-10,13-dimethyl-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,6s,8s,9s,10r,13r,14s,17r)-3,6-dihydroxy-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-[[(4r)-4-[(3r,5r,6s,8s,9s,10r,13r,14s,17r)-3,6-dihydroxy-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
  • glycine, n-((3alpha,5beta,6alpha)-3,6-dihydroxy-24-oxocholan-24-yl)-
  • glycohyodeoxycholic acid
CAS Number(s)
  • 13042-33-6
InChIKey SPOIYSFQOFYOFZ-BRDORRHWSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O N