3B,7B-Dihydroxy-5B-Cholan-24-Oic Acid

Molecule SVG Image

Properties Simple | Detailed

Formula C24H40O4
IUPAC Name (4r)-4-[(3s,5s,7s,8r,9s,10s,13r,14s,17r)-3,7-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]pentanoic acid
Molecular Mass 392.572 g·mol−1
Heat of Formation -1076.5 ± 16.7 kJ·mol−1
Dipole Moment 2.43 ± 1.08 D
Volume 507.07 Å 3
Surface Area 392.51 Å 2
HOMO Energy -10.09 ± 0.55 eV
LUMO Energy 0.70 ± eV
Point Group Symmetry C1
Synonyms
  • (3beta,5beta,7beta)-3,7-dihydroxycholan-24-oic acid
  • (4r)-4-[(3s,5s,7s,8r,9s,10s,13r,14s,17r)-3,7-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]valeric acid
  • 3beta,7beta-dihydroxy-5beta-cholan-24-oic acid
  • cholan-24-oic acid, 3,7-dihydroxy-, (3beta,5beta,7beta)-
  • isoursodeoxycholic acid
  • lmst04010035
CAS Number(s)
  • 78919-26-3
InChIKey RUDATBOHQWOJDD-DNMBCGTGSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O