(3α,5Beta,7α,23R)-3,7,23-Trihydroxycholan-24-Oic Acid

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Properties Simple | Detailed

Formula C24H40O5
IUPAC Name (2r,4r)-4-[(3r,5s,7r,8r,9s,10s,13r,14s,17r)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-pentanoic acid
Molecular Mass 408.571 g·mol−1
Heat of Formation -1241.1 ± 16.7 kJ·mol−1
Dipole Moment 2.36 ± 1.08 D
Volume 519.98 Å 3
Surface Area 399.4 Å 2
HOMO Energy -9.95 ± 0.55 eV
LUMO Energy 0.58 ± eV
Point Group Symmetry C1
Synonyms
  • (23r)-3alpha,7alpha,23-trihydroxy-5beta-cholan-24-oic acid
  • (2r,4r)-4-[(3r,5s,7r,8r,9s,10s,13r,14s,17r)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-pentanoic acid
  • (2r,4r)-4-[(3r,5s,7r,8r,9s,10s,13r,14s,17r)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-valeric acid
  • (2r,4r)-4-[(3r,5s,7r,8r,9s,10s,13r,14s,17r)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]-2-hydroxypentanoic acid
  • cholan-24-oic acid, 3,7,23-trihydroxy-, (3alpha,5beta,7alpha,23r)-
  • lmst04010102
  • phocaecholic acid
CAS Number(s)
  • 105369-89-9
InChIKey SLDVWYDDPPFGHK-WEZRZJDESA-N
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