12-Ketodeoxycholic Acid

Molecule SVG Image

Properties Simple | Detailed

Formula C24H38O4
IUPAC Name (4r)-4-[(3r,5r,8r,9s,10s,13r,14s,17r)-3-hydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Molecular Mass 390.556 g·mol−1
Heat of Formation -1010.7 ± 16.7 kJ·mol−1
Dipole Moment 4.00 ± 1.08 D
Volume 499.98 Å 3
Surface Area 385.64 Å 2
HOMO Energy -9.66 ± 0.55 eV
LUMO Energy 0.95 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-[(3r,5r,8r,9s,10s,13r,14s,17r)-3-hydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
  • (4r)-4-[(3r,5r,8r,9s,10s,13r,14s,17r)-3-hydroxy-12-keto-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]valeric acid
  • 12-ketolithocholic acid
  • 3alpha-hydroxy-12-0x0-5beta-cholanoic acid
  • 3alpha-hydroxy-12-oxo-5beta-cholan-24-oic acid
  • lmst04010155
CAS Number(s)
  • 5130-29-0
  • 83830-81-3
InChIKey CVNYHSDFZXHMMJ-VPUMZWJWSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O