3A,6A,7A-Trihydroxy-5B-Cholan-24-Oic Acid

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Properties Simple | Detailed

Formula C24H40O5
IUPAC Name (4r)-4-[(3r,5r,6r,7s,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 -1254.3 ± 16.7 kJ·mol−1
Dipole Moment 5.33 ± 1.08 D
Volume 517.83 Å 3
Surface Area 396.23 Å 2
HOMO Energy -10.01 ± 0.55 eV
LUMO Energy 3.99 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-[(3r,5r,6r,7s,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,7alpha-trihydroxy-5beta-cholan-24-oic acid
  • cholan-24-oic acid, 3,6,7-trihydroxy-, (3alpha,5beta,6alpha,7alpha)-
  • lmst04010064
CAS Number(s)
  • 547-75-1
InChIKey DKPMWHFRUGMUKF-KWXDGCAGSA-N
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