(17α)-3-Oxochol-4-En-24-Oic Acid

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Properties Simple | Detailed

Formula C24H36O3
IUPAC Name (4r)-4-[(8s,9s,10r,13r,14s,17s)-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 -749.2 ± 16.7 kJ·mol−1
Dipole Moment 6.77 ± 1.08 D
Volume 484.27 Å 3
Surface Area 371.99 Å 2
HOMO Energy -9.62 ± 0.55 eV
LUMO Energy 0.16 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-[(8s,9s,10r,13r,14s,17s)-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,17s)-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]valeric acid
  • chol-4-en-24-oic acid, 3-oxo-
CAS Number(s)
  • 1452-29-5
InChIKey WCFIGQHNBJXROP-MYDAXSSOSA-N
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