Lithocholic Acid

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Properties Simple | Detailed

Formula C24H40O3
IUPAC Name (4r)-4-[(3r,5r,8r,9s,10s,13r,14s,17r)-3-hydroxy-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 376.573 g·mol−1
Heat of Formation -896.8 ± 16.7 kJ·mol−1
Dipole Moment 1.17 ± 1.08 D
Volume 496.99 Å 3
Surface Area 382.73 Å 2
HOMO Energy -9.94 ± 0.55 eV
LUMO Energy 0.98 ± eV
Point Group Symmetry C1
Synonyms
  • (3-alpha,5-beta)-3-hydroxycholan-24-oic acid
  • (3alpha,5beta)-3-hydroxycholan-24-oic acid
  • (4r)-4-[(3r,5r,8r,9s,10s,13r,14s,17r)-3-hydroxy-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,5r,8r,9s,10s,13r,14s,17r)-3-hydroxy-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
  • 17-beta-(1-methyl-3-carboxypropyl)ethiocholan-3-alpha-ol
  • 17beta-(1-methyl-3-carboxypropyl)etiocholan-3alpha-ol
  • 3-alpha-hydroxy-5-beta-cholanic acid
  • 3-alpha-hydroxycholanic acid
  • 3-hydroxycholan-24-oic acid
  • 3alpha-hydroxy-5beta-cholan-24-oic acid
  • 3alpha-hydroxy-5beta-cholanic acid
  • 3alpha-hydroxy-5beta-cholanoic acid
  • 3alpha-hydroxycholanic acid
  • 5-beta-cholan-24-oic acid, 3-alpha-hydroxy-
  • 5-beta-cholanic acid, 3-alpha-hydroxy-
  • 5.beta.-cholan-24-oic acid-3.alpha.-ol
  • 5beta-cholan-24-oic acid, 3alpha-hydroxy-
  • 5beta-cholan-24-oic acid-3alpha-ol
  • 5beta-cholanic acid-3alpha-ol
  • bpbio1_001026
  • cholan-24-oic acid, 3-hydroxy-, (3-.alpha., 5-.beta.)-
  • cholan-24-oic acid, 3-hydroxy-, (3-alpha,5-beta)- (9ci)
  • cholan-24-oic acid, 3-hydroxy-, (3alpha,5beta)-
  • lmst04010003
CAS Number(s)
  • 434-13-9
InChIKey SMEROWZSTRWXGI-HVATVPOCSA-N
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