3A,6A,12A-Trihydroxy-5B-Cholan-24-Oic Acid

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Properties Simple | Detailed

Formula C24H40O5
IUPAC Name (4r)-4-[(3r,5r,6s,8r,9s,10r,12s,13r,14s,17r)-3,6,12-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 -1256.1 ± 16.7 kJ·mol−1
Dipole Moment 4.36 ± 1.08 D
Volume 518.67 Å 3
Surface Area 391.89 Å 2
HOMO Energy -10.10 ± 0.55 eV
LUMO Energy 0.97 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-[(3r,5r,6s,8r,9s,10r,12s,13r,14s,17r)-3,6,12-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,5r,6s,8r,9s,10r,12s,13r,14s,17r)-3,6,12-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
  • 3,6,12-tcna
  • 3,6,12-trihydroxycholanoic acid
  • 3alpha,6alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid
  • 3alpha,6alpha,12alpha-trihydroxy-5beta-cholanoic acid
  • cholan-24-oic acid, 3,6,12-trihydroxy-, (3alpha,5beta,6alpha,12alpha)-
  • lmst04010080
CAS Number(s)
  • 21066-18-2
InChIKey GCAHOAMXTYBLNZ-XUPDPMAXSA-N
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