(5β)-3,12-Dioxocholan-24-Oic Acid

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Properties Simple | Detailed

Formula C24H36O4
IUPAC Name (4r)-4-[(5r,8r,9s,10s,13r,14s,17r)-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Molecular Mass 388.540 g·mol−1
Heat of Formation -972.4 ± 16.7 kJ·mol−1
Dipole Moment 4.58 ± 1.08 D
Volume 494.69 Å 3
Surface Area 385.11 Å 2
HOMO Energy -9.91 ± 0.55 eV
LUMO Energy 0.76 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-[(5r,8r,9s,10s,13r,14s,17r)-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoic acid
  • (4r)-4-[(5r,8r,9s,10s,13r,14s,17r)-3,12-diketo-10,13-dimethyl-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]valeric acid
  • (5-beta)-3,12-dioxocholan-24-oic acid
  • 3,12-diketo-5.beta.-cholanic acid
  • 3,12-diketo-5beta-cholanic acid
  • 3,12-dioxo-5-beta-cholan-24-oic acid
  • 3,12-dioxo-5beta-cholan-24-oic acid
  • 3,12-dioxo-5beta-cholanoic acid
  • 5-beta-cholan-24-oic acid, 3,12-dioxo-
  • 5.beta.-cholan-24-oic acid, 3,12-dioxo-
  • 5beta-cholan-24-oic acid, 3,12-dioxo- (8ci)
  • cholan-24-oic acid, 3,12-dioxo-, (5-beta)- (9ci)
  • cholan-24-oic acid, 3,12-dioxo-, (5.beta.)-
  • cholan-24-oic acid, 3,12-dioxo-, (5beta)- (9ci)
  • cholic acid, dehydrodeoxy-
  • dehydrodeoxycholic acid
  • lmst04010138
CAS Number(s)
  • 2958-05-6
InChIKey XNTYYYINMGRBQW-ZEZONBOOSA-N
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