(2β,3β,5β,22R)-2,3,14,20,25-Pentahydroxy-6-Oxocholest-7-En-22-Yl Dihydrogen Phosphate

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Formula C27H45O10P
IUPAC Name [(2r,3r)-2,6-dihydroxy-6-methyl-2-[(2s,3r,5r,9r,10r,13r,14s,17s)-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
Molecular Mass 560.614 g·mol−1
Heat of Formation -2389.7 ± 16.7 kJ·mol−1
Dipole Moment 7.33 ± 1.08 D
Volume 662.47 Å 3
Surface Area 491.41 Å 2
HOMO Energy -9.66 ± 0.55 eV
LUMO Energy -0.61 ± eV
Point Group Symmetry C1
Synonyms
  • [(1r)-4-hydroxy-1-[(1r)-1-hydroxy-1-[(2s,3r,5r,9r,10r,13r,14s,17s)-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]-4-methyl-pentyl] dihydrogen phosphate
  • [(1r)-4-hydroxy-1-[(1r)-1-hydroxy-1-[(2s,3r,5r,9r,10r,13r,14s,17s)-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]-4-methylpentyl] dihydrogen phosphate
  • [(1r)-4-hydroxy-1-[(1r)-1-hydroxy-1-[(2s,3r,5r,9r,10r,13r,14s,17s)-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]-4-methyl-pentyl] dihydrogen phosphate
InChIKey VQMWDPXOYFYYKP-YPVLXUMRSA-N
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