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

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Formula C25H42O4
IUPAC Name (5r)-5-[(3r,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]hexanoic acid
Molecular Mass 406.599 g·mol−1
Heat of Formation -1104.4 ± 16.7 kJ·mol−1
Dipole Moment 4.38 ± 1.08 D
Volume 528.36 Å 3
Surface Area 405.35 Å 2
HOMO Energy -9.84 ± 0.55 eV
LUMO Energy 0.98 ± eV
Point Group Symmetry C1
Synonyms
  • (5r)-5-[(3r,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]hexanoic acid
  • cholane-24-carboxylic acid, 3,7-dihydroxy-, (3alpha,5beta,7beta)-
  • homoursodeoxycholic acid
  • hudca
CAS Number(s)
  • 102044-28-0
InChIKey ZKKGBMOMGYRROF-ZQMFMVRBSA-N
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