3α,7Beta,12α-Trihydroxy-5Beta-Cholan-24-Oic Acid

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Properties Simple | Detailed

Formula C24H40O5
IUPAC Name (4r)-4-[(3r,5s,7s,8r,9s,10s,12s,13r,14s,17r)-3,7,12-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 -1254.8 ± 16.7 kJ·mol−1
Dipole Moment 3.05 ± 1.08 D
Volume 517.82 Å 3
Surface Area 390.84 Å 2
HOMO Energy -10.04 ± 0.55 eV
LUMO Energy 1.04 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-[(3r,5s,7s,8r,9s,10s,12s,13r,14s,17r)-3,7,12-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,5s,7s,8r,9s,10s,12s,13r,14s,17r)-3,7,12-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
  • 7-epicholic acid
  • lmst04010088
CAS Number(s)
  • 121571-08-2
  • 2955-27-3
InChIKey BHQCQFFYRZLCQQ-UTLSPDKDSA-N
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