(3β,5β,22R)-3,14,20,25-Tetrahydroxy-6-Oxocholest-7-En-22-Yl Dihydrogen Phosphate

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Properties Simple | Detailed

Formula C27H37O9P
IUPAC Name [(2r,3r)-2-[(3s,5r,9r,10r,13r,14s,17s)-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-17-yl]-2,6-dihydroxy-6-methylheptan-3-yl] dihydrogen phosphate
Molecular Mass 536.551 g·mol−1
Heat of Formation -2238.1 ± 16.7 kJ·mol−1
Dipole Moment 10.35 ± 1.08 D
Volume 648.68 Å 3
Surface Area 479.92 Å 2
HOMO Energy -9.56 ± 0.55 eV
LUMO Energy -0.29 ± eV
Point Group Symmetry C1
Synonyms
  • [(1r)-1-[(1r)-1-[(3s,5r,9r,10r,13r,14s,17s)-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-17-yl]-1-hydroxy-ethyl]-4-hydroxy-4-methyl-pentyl] dihydrogen phosphate
  • [(1r)-1-[(1r)-1-[(3s,5r,9r,10r,13r,14s,17s)-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4-hydroxy-4-methylpentyl] dihydrogen phosphate
  • [(1r)-1-[(1r)-1-[(3s,5r,9r,10r,13r,14s,17s)-3,14-dihydroxy-6-keto-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-17-yl]-1-hydroxy-ethyl]-4-hydroxy-4-methyl-pentyl] dihydrogen phosphate
  • [(2r,3r)-2-[(3s,5r,9r,10r,13r,14s,17s)-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-17-yl]-2,6-dihydroxy-6-methyl-heptan-3-yl] dihydrogen phosphate
InChIKey ZZFVYSIMDVDSAY-GLPVALQZSA-N
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