7-Oxolithocholic Acid

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Properties Simple | Detailed

Formula C24H38O4
IUPAC Name (4r)-4-[(3r,5s,8r,9s,10s,13r,14s,17r)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Molecular Mass 390.556 g·mol−1
Heat of Formation -1025.6 ± 16.7 kJ·mol−1
Dipole Moment 3.55 ± 1.08 D
Volume 499.89 Å 3
Surface Area 385.06 Å 2
HOMO Energy -9.60 ± 0.55 eV
LUMO Energy 0.98 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-[(3r,5s,8r,9s,10s,13r,14s,17r)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
  • (4r)-4-[(3r,5s,8r,9s,10s,13r,14s,17r)-3-hydroxy-7-keto-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]valeric acid
  • 3alpha-hydroxy-7-oxo-5beta-cholan-24-oic acid
  • lmst04010150
InChIKey DXOCDBGWDZAYRQ-AURDAFMXSA-N
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