Lithocholic Acid Acetate

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Formula C26H42O4
IUPAC Name (4r)-4-[(3r,5r,8r,9s,10s,13r,14s,17r)-3-acetoxy-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 418.609 g·mol−1
Heat of Formation -1097.6 ± 16.7 kJ·mol−1
Dipole Moment 1.44 ± 1.08 D
Volume 546.0 Å 3
Surface Area 432.62 Å 2
HOMO Energy -10.03 ± 0.55 eV
LUMO Energy 3.98 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-[(3r,5r,8r,9s,10s,13r,14s,17r)-3-acetoxy-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-acetoxy-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
  • (4r)-4-[(3r,5r,8r,9s,10s,13r,14s,17r)-3-acetyloxy-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
InChIKey FCQRLHQHKFKTQE-HCTDMSSWSA-N
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