(5α,25S)-3-Oxocholest-7-En-26-Oic Acid

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Formula C27H42O3
IUPAC Name (2s,6r)-6-[(5s,9r,10s,13r,14r,17r)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-heptanoic acid
Molecular Mass 414.621 g·mol−1
Heat of Formation -823.4 ± 16.7 kJ·mol−1
Dipole Moment 3.70 ± 1.08 D
Volume 551.76 Å 3
Surface Area 439.4 Å 2
HOMO Energy -9.27 ± 0.55 eV
LUMO Energy 3.93 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,6r)-6-[(5s,9r,10s,13r,14r,17r)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-heptanoic acid
  • (2s,6r)-6-[(5s,9r,10s,13r,14r,17r)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
  • (2s,6r)-6-[(5s,9r,10s,13r,14r,17r)-3-keto-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-enanthic acid
InChIKey SQTAVUCHOVVOFD-OBRBSRNPSA-N
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