(3β,5Alpha)-3-Hydroxy-4,4,14-Trimethyl-11-Oxocholan-24-Oic Acid

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Properties Simple | Detailed

Formula C27H44O4
IUPAC Name (4r)-4-[(3s,5r,8r,9s,10s,13r,14s,17r)-3-hydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,8,9,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Molecular Mass 432.636 g·mol−1
Heat of Formation -1067.4 ± 16.7 kJ·mol−1
Dipole Moment 3.69 ± 1.08 D
Volume 553.67 Å 3
Surface Area 413.12 Å 2
HOMO Energy -9.51 ± 0.55 eV
LUMO Energy 0.87 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-[(3s,5r,8r,9s,10s,13r,14s,17r)-3-hydroxy-11-keto-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,8,9,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]valeric acid
  • (4r)-4-[(3s,5r,8r,9s,10s,13r,14s,17r)-3-hydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,8,9,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
  • 3.beta.-hydroxy-4,4,14-trimethyl-11-oxo-5.alpha.-cholan-24-oic acid
CAS Number(s)
  • 5346-42-9
InChIKey FBWKZBCHBYJECA-VNTNCOCVSA-N
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