(3β)-Cholest-5-En-3-Yl 2-(1-Pyridiniumyl)Ethyl Phosphate

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Formula C34H54NO4P
IUPAC Name [(3s,8s,9s,10r,13r,14s,17r)-10,13-dimethyl-17-[(2r)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] 2-pyridin-1-ium-1-ylethyl phosphate
Molecular Mass 571.771 g·mol−1
Heat of Formation -1190.2 ± 16.7 kJ·mol−1
Dipole Moment 5.81 ± 1.08 D
Volume 736.19 Å 3
Surface Area 547.12 Å 2
HOMO Energy -8.29 ± 0.55 eV
LUMO Energy -0.43 ± eV
Point Group Symmetry C1
Synonyms
  • [(3s,8s,9s,10r,13r,14s,17r)-17-[(1r)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] 2-(1-pyridin-1-iumyl)ethyl phosphate
  • [(3s,8s,9s,10r,13r,14s,17r)-17-[(1r)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] 2-pyridin-1-ium-1-ylethyl phosphate
  • cholest-5-en-3-ol(3beta)-, 2-pyridinioethyl hydrogen phosphate, hydroxide, inner salt
  • cholesterylphosphorylethylpyridinium
  • cpep
CAS Number(s)
  • 143693-01-0
InChIKey ZIQMQJFDJLTAEN-PWAICBBHSA-N
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