3-Oxochol-4-En-24-Oic Acid

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Formula C24H36O3
IUPAC Name (4r)-4-[(8s,9s,10r,13r,14s,17r)-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 372.541 g·mol−1
Heat of Formation -763.1 ± 16.7 kJ·mol−1
Dipole Moment 3.72 ± 1.08 D
Volume 488.32 Å 3
Surface Area 382.63 Å 2
HOMO Energy -9.76 ± 0.55 eV
LUMO Energy 0.02 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-[(8s,9s,10r,13r,14s,17r)-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-[(8s,9s,10r,13r,14s,17r)-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]valeric acid
  • lmst04010233
InChIKey WCFIGQHNBJXROP-IHMUCKAYSA-N
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