(2β,3β,5β,9Xi,17Xi,22R)-2,3,14,25-Tetrahydroxy-6-Oxocholest-7-En-22-Yl Dihydrogen Phosphate

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Formula C27H45O9P
IUPAC Name [(1r)-4-hydroxy-4-methyl-1-[(1s)-1-[(2s,3r,5r,9r,10r,13r,14s,17r)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-17-yl]ethyl]pentyl] dihydrogen phosphate
Molecular Mass 544.615 g·mol−1
Heat of Formation -2208.5 ± 16.7 kJ·mol−1
Dipole Moment 6.25 ± 1.08 D
Volume 655.0 Å 3
Surface Area 490.49 Å 2
HOMO Energy -9.68 ± 0.55 eV
LUMO Energy -0.18 ± eV
Point Group Symmetry C1
Synonyms
  • [(1r)-4-hydroxy-4-methyl-1-[(1s)-1-[(2s,3r,5r,9r,10r,13r,14s,17r)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-17-yl]ethyl]pentyl] dihydrogen phosphate
  • [(1r)-4-hydroxy-4-methyl-1-[(1s)-1-[(2s,3r,5r,9r,10r,13r,14s,17r)-2,3,14-trihydroxy-6-keto-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-17-yl]ethyl]pentyl] dihydrogen phosphate
  • [(2s,3r)-6-hydroxy-6-methyl-2-[(2s,3r,5r,9r,10r,13r,14s,17r)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] dihydrogen phosphate
InChIKey FUMILPJJVXGPIT-LAMJOLGYSA-N
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