3B-Lithocholic Acid

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Formula C24H40O3
IUPAC Name (4r)-4-[(3s,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 -902.1 ± 16.7 kJ·mol−1
Dipole Moment 2.84 ± 1.08 D
Volume 496.69 Å 3
Surface Area 379.61 Å 2
HOMO Energy -9.95 ± 0.55 eV
LUMO Energy 3.95 ± eV
Point Group Symmetry C1
Synonyms
  • (3beta,5beta)-3-hydroxycholan-24-oic acid
  • (4r)-4-[(3s,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-[(3s,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
  • 3beta-hydroxy-5beta-cholan-24-oic acid
  • cholan-24-oic acid, 3-hydroxy-, (3beta,5beta)-
  • isolithocholic acid
  • lmst04010004
CAS Number(s)
  • 1534-35-6
InChIKey SMEROWZSTRWXGI-WFVDQZAMSA-N
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