Chenodeoxycholic Acid

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Properties Simple | Detailed

Formula C24H40O4
IUPAC Name (4r)-4-[(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]pentanoic acid
Molecular Mass 392.572 g·mol−1
Heat of Formation -1076.6 ± 16.7 kJ·mol−1
Dipole Moment 4.48 ± 1.08 D
Volume 505.27 Å 3
Surface Area 386.23 Å 2
HOMO Energy -9.86 ± 0.55 eV
LUMO Energy 0.90 ± eV
Point Group Symmetry C1
Synonyms
  • (3alpha,5beta,7alpha,8xi)-3,7-dihydroxycholan-24-oic acid
  • (4r)-4-[(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]pentanoic acid
  • (4r)-4-[(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]valeric acid
  • 3-alpha,7-alpha-dihydroxy-5-beta-cholan-24-oic acid
  • 3-alpha,7-alpha-dihydroxycholanic acid
  • 3alpha,7alpha-dihydroxy-5beta-cholan-24-oic acid
  • 5-beta-cholan-24-oic acid, 3-alpha,7-alpha-dihydroxy-
  • 7-alpha-hydroxylithocholic acid
  • 7alpha-hydroxylithocholic acid
  • anthropodeoxycholic acid
  • anthropodesoxycholic acid
  • anthropododesoxycholic acid
  • bpbio1_000210
  • cdca
  • chendol
  • chenic acid
  • chenix
  • chenodeoxycholic acid (jp15/inn)
  • chenodiol
  • chenodiol (usan)
  • cholan-24-oic acid, 3,7-dihydroxy-, (3-.alpha., 5-.beta., 7-.alpha.)-
  • cholan-24-oic acid, 3,7-dihydroxy-, (3-alpha,5-beta,7-alpha)- (9ci)
  • cholan-24-oic acid, 3,7-dihydroxy-, (3alpha,5beta,7alpha)-
  • d00163
  • gallodesoxycholic acid
  • hsci1_000210
  • jn3
  • lmst04010032
  • smp1_000064
CAS Number(s)
  • 474-25-9
InChIKey RUDATBOHQWOJDD-BSWAIDMHSA-N
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