(3α,5Beta,7α,12α,24E)-3,7,12-Trihydroxycholest-24-En-26-Oic Acid

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Formula C27H44O5
IUPAC Name (e,6r)-2-methyl-6-[(3r,5s,7r,8r,9s,10s,12s,13r,14s,17r)-3,7,12-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]hept-2-enoic acid
Molecular Mass 448.635 g·mol−1
Heat of Formation -1229.6 ± 16.7 kJ·mol−1
Dipole Moment 6.59 ± 1.08 D
Volume 574.24 Å 3
Surface Area 440.64 Å 2
HOMO Energy -9.97 ± 0.55 eV
LUMO Energy 0.03 ± eV
Point Group Symmetry C1
Synonyms
  • (e,6r)-2-methyl-6-[(3r,5s,7r,8r,9s,10s,12s,13r,14s,17r)-3,7,12-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]hept-2-enoic acid
  • 24-oh-thca
  • 3,7,12-trihydroxy-5beta-cholest-24-en-26-oic acid
  • 3,7,12-trihydroxycholest-24-enoic acid
  • 3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oic acid
  • 3alpha,7alpha,12alpha-trihydroxycholest-24-enoic acid
  • cholest-24-en-26-oic acid, 3,7,12-trihydroxy-, (3alpha,5beta,7alpha,12alpha)-
  • lmst04030064
CAS Number(s)
  • 5226-26-6
InChIKey VXQOOUCCLSSSSV-JUXNRBFSSA-N
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