(3α,5Beta)-3-Hydroxy-7,12-Dioxocholan-24-Oic Acid

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Properties Simple | Detailed

Formula C24H36O5
IUPAC Name (4r)-4-[(3r,5s,8r,9s,10s,13r,14s,17r)-3-hydroxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Molecular Mass 404.540 g·mol−1
Heat of Formation -1152.8 ± 16.7 kJ·mol−1
Dipole Moment 4.79 ± 1.08 D
Volume 504.57 Å 3
Surface Area 386.54 Å 2
HOMO Energy -9.80 ± 0.55 eV
LUMO Energy 0.76 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-[(3r,5s,8r,9s,10s,13r,14s,17r)-3-hydroxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoic acid
  • (4r)-4-[(3r,5s,8r,9s,10s,13r,14s,17r)-3-hydroxy-7,12-diketo-10,13-dimethyl-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]valeric acid
  • 3-hydroxy-7,12-diketocholanoic acid
  • 3alpha-hydroxy-7,12-diketo-5beta-cholanoic acid
  • 3alpha-hydroxy-7,12-dioxo-5beta-cholan-24-oic acid
  • cholan-24-oic acid, 3-hydroxy-7,12-dioxo-, (3alpha,5beta)-
  • lmst04010192
CAS Number(s)
  • 517-33-9
InChIKey MAFJMPFLJJCSTB-FQBQTYDJSA-N
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