Cholest-7-En-6-One, 2-(3-Carboxy-1-Oxopropoxy)-3,14,20,22,25-Pentahydroxy-, (2β,3β,5β,22R)-

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Formula C31H48O10
IUPAC Name 4-[[(2s,3r,5r,9r,10r,13r,14s,17s)-3,14-dihydroxy-10,13-dimethyl-6-oxo-17-[(1r,2r)-1,2,5-trihydroxy-1,5-dimethyl-hexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-2-yl]oxy]-4-oxo-butanoic acid
Molecular Mass 580.707 g·mol−1
Heat of Formation -2128.4 ± 16.7 kJ·mol−1
Dipole Moment 1.13 ± 1.08 D
Volume 707.99 Å 3
Surface Area 543.34 Å 2
HOMO Energy -9.95 ± 0.55 eV
LUMO Energy 2.56 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[[(2s,3r,5r,9r,10r,13r,14s,17s)-3,14-dihydroxy-10,13-dimethyl-6-oxo-17-[(1r,2r)-1,2,5-trihydroxy-1,5-dimethyl-hexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-2-yl]oxy]-4-oxo-butanoic acid
  • 4-[[(2s,3r,5r,9r,10r,13r,14s,17s)-3,14-dihydroxy-10,13-dimethyl-6-oxo-17-[(1r,2r)-1,2,5-trihydroxy-1,5-dimethylhexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-2-yl]oxy]-4-oxobutanoic acid
  • 4-[[(2s,3r,5r,9r,10r,13r,14s,17s)-3,14-dihydroxy-10,13-dimethyl-6-oxo-17-[(2r,3r)-2,3,6-trihydroxy-6-methyl-heptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-2-yl]oxy]-4-oxo-butanoic acid
  • 4-[[(2s,3r,5r,9r,10r,13r,14s,17s)-3,14-dihydroxy-6-keto-10,13-dimethyl-17-[(1r,2r)-1,2,5-trihydroxy-1,5-dimethyl-hexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-2-yl]oxy]-4-keto-butyric acid
InChIKey DPULBYBNKZZWKM-LWKVVJKTSA-N
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