(3β,5β,22R)-3,14,22,25-Tetrahydroxycholest-7-Ene-2,6-Dione

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Properties Simple | Detailed

Formula C27H42O6
IUPAC Name (5r,6s)-6-[(3r,5r,9r,10r,13r,14s,17r)-3,14-dihydroxy-10,13-dimethyl-2,6-dioxo-1,3,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-hydroxy-2-methyl-heptan-2-olate
Molecular Mass 462.619 g·mol−1
Heat of Formation -1295.0 ± 16.7 kJ·mol−1
Dipole Moment 3.86 ± 1.08 D
Volume 587.52 Å 3
Surface Area 444.06 Å 2
HOMO Energy -9.83 ± 0.55 eV
LUMO Energy 2.48 ± eV
Point Group Symmetry C1
Synonyms
  • (22r)-3beta,14,22,25-tetrahydroxy-5beta-cholest-7-ene-2,6-dione
  • (3r,5r,9r,10r,13r,14s,17r)-17-[(1s,2r)-2,5-dihydroxy-1,5-dimethyl-hexyl]-3,14-dihydroxy-10,13-dimethyl-1,3,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-2,6-dione
  • (3r,5r,9r,10r,13r,14s,17r)-17-[(1s,2r)-2,5-dihydroxy-1,5-dimethyl-hexyl]-3,14-dihydroxy-10,13-dimethyl-1,3,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-2,6-quinone
  • (3r,5r,9r,10r,13r,14s,17r)-17-[(1s,2r)-2,5-dihydroxy-1,5-dimethylhexyl]-3,14-dihydroxy-10,13-dimethyl-1,3,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-2,6-dione
  • (3r,5r,9r,10r,13r,14s,17r)-17-[(2s,3r)-3,6-dihydroxy-6-methyl-heptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-1,3,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-2,6-dione
  • (3r,5r,9r,10r,13r,14s,17r)-17-[(2s,3r)-3,6-dihydroxy-6-methylheptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-1,3,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-2,6-dione
InChIKey YFZGVPBGGOOZPB-SVINYHLRSA-N
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