(3α,5Beta,6α)-3,6-Dihydroxy-6-Methylcholan-24-Oic Acid

Molecule SVG Image

Properties Simple | Detailed

Formula C25H42O4
IUPAC Name (4r)-4-[(3r,5r,6s,8s,9s,10r,13r,14s,17r)-3,6-dihydroxy-6,10,13-trimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Molecular Mass 406.599 g·mol−1
Heat of Formation -1107.3 ± 16.7 kJ·mol−1
Dipole Moment 4.02 ± 1.08 D
Volume 528.48 Å 3
Surface Area 400.94 Å 2
HOMO Energy -9.98 ± 0.55 eV
LUMO Energy 0.94 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-[(3r,5r,6s,8s,9s,10r,13r,14s,17r)-3,6-dihydroxy-6,10,13-trimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
  • (4r)-4-[(3r,5r,6s,8s,9s,10r,13r,14s,17r)-3,6-dihydroxy-6,10,13-trimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]valeric acid
  • 6-methylmurideoxycholic acid
  • 6-mmdc
CAS Number(s)
  • 123202-28-8
InChIKey WAUIOEWDALWOPQ-NKJSALJZSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O