(1α,3α,5Beta,7α,17α)-1,3,7-Trihydroxycholan-24-Oic Acid

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Formula C24H40O5
IUPAC Name (4r)-4-[(1s,3s,5s,7r,8s,9s,10s,13r,14s,17s)-1,3,7-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 -1238.0 ± 16.7 kJ·mol−1
Dipole Moment 2.77 ± 1.08 D
Volume 517.45 Å 3
Surface Area 378.01 Å 2
HOMO Energy -9.85 ± 0.55 eV
LUMO Energy 1.03 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-[(1s,3s,5s,7r,8s,9s,10s,13r,14s,17s)-1,3,7-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
  • (4r)-4-[(1s,3s,5s,7r,8s,9s,10s,13r,14s,17s)-1,3,7-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
  • cholan-24-oic acid, 1,3,7-trihydroxy-, (1alpha,3alpha,5beta,7alpha)-
  • vulpecholic acid
CAS Number(s)
  • 107368-95-6
InChIKey GYUVAHWOVINGNE-CMXSPKJJSA-N
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