(3α,5Beta,6Beta,7Beta)-3,6,7-Trihydroxycholan-24-Oic Acid

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Formula C24H40O5
IUPAC Name (4r)-4-[(3r,5r,6s,7r,8s,9s,10r,13r,14s,17r)-3,6,7-trihydroxy-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 408.571 g·mol−1
Heat of Formation -1230.8 ± 16.7 kJ·mol−1
Dipole Moment 3.14 ± 1.08 D
Volume 517.77 Å 3
Surface Area 397.96 Å 2
HOMO Energy -9.99 ± 0.55 eV
LUMO Energy 1.03 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-[(3r,5r,6s,7r,8s,9s,10r,13r,14s,17r)-3,6,7-trihydroxy-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,6s,7r,8s,9s,10r,13r,14s,17r)-3,6,7-trihydroxy-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
  • 3alpha,6beta,7beta-trihydroxy-5beta-cholan-24-oic acid
  • lmst04010067
InChIKey DKPMWHFRUGMUKF-CRKPLTDNSA-N
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