(7α)-7-Hydroxy-3-Oxochol-4-En-24-Oic Acid

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Properties Simple | Detailed

Formula C24H36O4
IUPAC Name (4r)-4-[(7r,8s,9s,10r,13r,14s,17r)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Molecular Mass 388.540 g·mol−1
Heat of Formation -943.5 ± 16.7 kJ·mol−1
Dipole Moment 4.12 ± 1.08 D
Volume 495.02 Å 3
Surface Area 386.6 Å 2
HOMO Energy -9.92 ± 0.55 eV
LUMO Energy -0.19 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-[(7r,8s,9s,10r,13r,14s,17r)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
  • (4r)-4-[(7r,8s,9s,10r,13r,14s,17r)-7-hydroxy-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]valeric acid
  • 3-oxo-7-hydroxychol-4-enoic acid
  • 3-oxo-7alpha-hydroxychol-4-enoic acid
  • 7-hoc acid
  • 7alpha-hydroxy-3-oxochol-4-en-24-oic acid
CAS Number(s)
  • 14772-95-3
InChIKey CFLVYJJIZHNITM-NLXMLWGDSA-N
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Elements H C O