3-Hydroxy-15-Oxochol-8(14)-En-24-Oic Acid

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Formula C24H36O4
IUPAC Name (4r)-4-[(3s,5s,9r,10s,13r,17r)-3-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Molecular Mass 388.540 g·mol−1
Heat of Formation -971.4 ± 16.7 kJ·mol−1
Dipole Moment 3.78 ± 1.08 D
Volume 498.35 Å 3
Surface Area 388.04 Å 2
HOMO Energy -9.71 ± 0.55 eV
LUMO Energy 0.07 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-[(3s,5s,9r,10s,13r,17r)-3-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
  • (4r)-4-[(3s,5s,9r,10s,13r,17r)-3-hydroxy-15-keto-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]valeric acid
InChIKey NNAVJINCKJAUPF-UPMIHJMZSA-N
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