(5R)-5-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-Dimethylhexadecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Hexanoic Acid

Molecule SVG Image

Properties Simple | Detailed

Formula C25H42O4
IUPAC Name (5r)-5-[(3r,5s,7r,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]hexanoic acid
Molecular Mass 406.599 g·mol−1
Heat of Formation -1097.4 ± 16.7 kJ·mol−1
Dipole Moment 5.15 ± 1.08 D
Volume 525.26 Å 3
Surface Area 403.01 Å 2
HOMO Energy -9.82 ± 0.55 eV
LUMO Energy 0.90 ± eV
Point Group Symmetry C1
Synonyms
  • (5r)-5-[(3r,5s,7r,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]hexanoic acid
  • cholane-24-carboxylic acid, 3,7-dihydroxy-, (3alpha,5beta,7alpha)-
  • homocdca
  • homochenodeoxycholic acid
CAS Number(s)
  • 38636-78-1
InChIKey ZKKGBMOMGYRROF-IFJDUOSNSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O