(3α,5Beta,7α)-3,7-Dihydroxy-7-Methylcholan-24-Oic Acid

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Properties Simple | Detailed

Formula C25H42O4
IUPAC Name (4r)-4-[(3r,5s,7r,8r,9s,10s,13r,14s,17r)-3,7-dihydroxy-7,10,13-trimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Molecular Mass 406.599 g·mol−1
Heat of Formation -1106.0 ± 16.7 kJ·mol−1
Dipole Moment 2.30 ± 1.08 D
Volume 525.11 Å 3
Surface Area 396.27 Å 2
HOMO Energy -9.88 ± 0.55 eV
LUMO Energy 0.99 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-[(3r,5s,7r,8r,9s,10s,13r,14s,17r)-3,7-dihydroxy-7,10,13-trimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
  • (4r)-4-[(3r,5s,7r,8r,9s,10s,13r,14s,17r)-3,7-dihydroxy-7,10,13-trimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]valeric acid
  • 3,7-dihydroxy-7-methylcholanoic acid
  • 3,7-dmc
  • 3alpha,7alpha-dihydroxy-7beta-methyl-5beta-cholanoic acid
  • 3alpha,7beta-dihydroxy-7alpha-methyl-5beta-cholanoic acid
  • 7-mecdc
  • 7-methylchenodeoxycholic acid
  • 7-methylursodeoxycholic acid
  • 7-meudc
CAS Number(s)
  • 91414-09-4
InChIKey AWOYSFVQDVPMBW-RSXMVHONSA-N
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