(3α,5Beta,7α,12α)-3,7,12-Trihydroxycholestane-5-Carboxylic Acid

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Formula C28H48O5
IUPAC Name (3r,5r,7r,8r,9s,10r,12s,13r,14s,17r)-17-[(1r)-1,5-dimethylhexyl]-3,7,12-trihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylic acid
Molecular Mass 464.678 g·mol−1
Heat of Formation -1335.5 ± 16.7 kJ·mol−1
Dipole Moment 3.29 ± 1.08 D
Volume 597.12 Å 3
Surface Area 455.33 Å 2
HOMO Energy -10.04 ± 0.55 eV
LUMO Energy 3.87 ± eV
Point Group Symmetry C1
Synonyms
  • (3r,5r,7r,8r,9s,10r,12s,13r,14s,17r)-17-[(1r)-1,5-dimethylhexyl]-3,7,12-trihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylic acid
  • (3r,5r,7r,8r,9s,10r,12s,13r,14s,17r)-3,7,12-trihydroxy-10,13-dimethyl-17-[(2r)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylic acid
  • 3,7,12-trihydroxycoprostanic acid
  • 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoic acid
  • 3alpha,7alpha,12alpha-trihydroxycoprostanic acid
  • 5-thca
CAS Number(s)
  • 863-39-8
InChIKey JIFNDZCDNLFAKC-YAODFNMUSA-N
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