(3α,5Beta,7α,16α)-3,7,16-Trihydroxycholan-24-Oic Acid

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Properties Simple | Detailed

Formula C24H40O5
IUPAC Name (4r)-4-[(3r,5s,7r,8r,9s,10s,13s,14s,16r,17r)-3,7,16-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 -1240.1 ± 16.7 kJ·mol−1
Dipole Moment 3.97 ± 1.08 D
Volume 516.44 Å 3
Surface Area 392.85 Å 2
HOMO Energy -9.87 ± 0.55 eV
LUMO Energy 0.92 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-[(3r,5s,7r,8r,9s,10s,13s,14s,16r,17r)-3,7,16-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,7r,8r,9s,10s,13s,14s,16r,17r)-3,7,16-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,7alpha,16alpha-trihydroxy-5beta-cholan-24-oic acid
  • lmst04010107
InChIKey PFMAXGIVRQIQPX-JSFQCDATSA-N
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