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

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Formula C24H40O5
IUPAC Name (4r)-4-[(3r,5r,6r,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 -1233.7 ± 16.7 kJ·mol−1
Dipole Moment 6.16 ± 1.08 D
Volume 517.79 Å 3
Surface Area 398.12 Å 2
HOMO Energy -10.07 ± 0.55 eV
LUMO Energy 1.06 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-[(3r,5r,6r,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,6r,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,6alpha,7beta-trihydroxy-5beta-cholan-24-oic acid
  • lmst04010065
InChIKey DKPMWHFRUGMUKF-NTPBNISXSA-N
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